About [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
[(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 40736187) has the molecular formula C37H26ClNO7
and a molecular weight of 632.07 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate.
Molecular Properties
| Compound Name | [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate |
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| PubChem CID | 40736187 |
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| Molecular Formula | C37H26ClNO7 |
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| Molecular Weight | 632.07 g/mol |
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| Exact Mass | 631.14 |
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| IUPAC Name | [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate |
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| SMILES | C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3Cl)cc1)C2=O)C(=O)c1ccc(OCc2ccccc2)cc1 |
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| InChI | InChI=1S/C37H26ClNO7/c1-23(34(40)25-11-16-28(17-12-25)44-22-24-7-3-2-4-8-24)45-37(43)26-13-20-30-31(21-26)36(42)39(35(30)41)27-14-18-29(19-15-27)46-33-10-6-5-9-32(33)38/h2-21,23H,22H2,1H3/t23-/m0/s1 |
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| InChIKey | KVPACUWBVAUGHU-QHCPKHFHSA-N |
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| XLogP | 7.94 |
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| TPSA | 99.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.07 |
| LogP ≤ 5 | 7.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 40736187) is [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3Cl)cc1)C2=O)C(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is KVPACUWBVAUGHU-QHCPKHFHSA-N. The full InChI is InChI=1S/C37H26ClNO7/c1-23(34(40)25-11-16-28(17-12-25)44-22-24-7-3-2-4-8-24)45-37(43)26-13-20-30-31(21-26)36(42)39(35(30)41)27-14-18-29(19-15-27)46-33-10-6-5-9-32(33)38/h2-21,23H,22H2,1H3/t23-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
[(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 632.07 g/mol, XLogP of 7.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 40736187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).