[(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate

C37H26ClNO7 — CID 40736187

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
• PubChem CID: 40736187
• Molecular Formula: C37H26ClNO7
• Molecular Weight: 632.07 g/mol
• Exact Mass: 631.14
• IUPAC Name: [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3Cl)cc1)C2=O)C(=O)c1ccc(OCc2ccccc2)cc1
• 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
• InChIKey: KVPACUWBVAUGHU-QHCPKHFHSA-N
• XLogP: 7.94
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).