Benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
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CAS Number 61128-46-9
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Catalog Number io-406850
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Molecular Weight 628.6000
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SMILES Nc7cc(ccc7)N.O1C(=O)c2c(ccc(c2)Oc3ccc(cc3)C(C)(C)c4ccc(cc4)Oc5cc6c(cc5)C(=O)OC6=O)C1=O
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No description available for this item
| 1 | benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione |
| 2 | CID 173783 |
| 3 | SCHEMBL525868 |
| 4 | VYLFLJXGGIUQKT-UHFFFAOYSA-N |
| 5 | AKOS015889520 |
| Molecular Formula | C37H28N2O8 |
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| Canonical SMILES | Nc7cc(ccc7)N.O1C(=O)c2c(ccc(c2)Oc3ccc(cc3)C(C)(C)c4ccc(cc4)Oc5cc6c(cc5)C(=O)OC6=O)C1=O |
| Isomeric SMILES | Nc7cc(ccc7)N.O1C(=O)c2c(ccc(c2)Oc3ccc(cc3)C(C)(C)c4ccc(cc4)Oc5cc6c(cc5)C(=O)OC6=O)C1=O |
| Molecular Weight | 628.6000 |
| InChIKey | VYLFLJXGGIUQKT-UHFFFAOYSA-N |
| InChI | InChI=1S/C31H20O8.C6H8N2/c1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33;7-5-2-1-3-6(8)4-5/h3-16H,1-2H3;1-4H,7-8H2 |
| XLogP | 0.0000 |
| ExactMass | 628.1800 |
| MonoisotopicMass | 628.1800 |
| TPSA | 157.0000 |
| Complexity | 962.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 2 |
| HBondAcceptorCount | 10 |
| RotatableBondCount | 6 |
| HeavyAtomCount | 47 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 2 |
| PatentCount | 171 |
| PatentFamilyCount | 53 |
| LiteratureCount | 1 |
