[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate

C31H22ClNO7 — CID 126183804

About [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate

[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate (PubChem CID 126183804) has the molecular formula C31H22ClNO7 and a molecular weight of 555.97 g/mol. Its IUPAC name is [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate.

Molecular Properties

• Compound Name: [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
• PubChem CID: 126183804
• Molecular Formula: C31H22ClNO7
• Molecular Weight: 555.97 g/mol
• Exact Mass: 555.11
• IUPAC Name: [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
• SMILES: COc1ccc(C(=O)[C@H](OC(=O)c2cc(Cl)c(N3C(=O)c4ccccc4C3=O)cc2OC)c2ccccc2)cc1
• InChI: InChI=1S/C31H22ClNO7/c1-38-20-14-12-18(13-15-20)27(34)28(19-8-4-3-5-9-19)40-31(37)23-16-24(32)25(17-26(23)39-2)33-29(35)21-10-6-7-11-22(21)30(33)36/h3-17,28H,1-2H3/t28-/m1/s1
• InChIKey: GUPBMDFBKSNDGI-MUUNZHRXSA-N
• XLogP: 5.94
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.97
LogP ≤ 5	5.94
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 [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate?

The IUPAC name of [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate (CID 126183804) is [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate.

What is the SMILES notation for [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate?

The canonical SMILES for [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate is COc1ccc(C(=O)[C@H](OC(=O)c2cc(Cl)c(N3C(=O)c4ccccc4C3=O)cc2OC)c2ccccc2)cc1.

What is the InChIKey of [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate?

The InChIKey is GUPBMDFBKSNDGI-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H22ClNO7/c1-38-20-14-12-18(13-15-20)27(34)28(19-8-4-3-5-9-19)40-31(37)23-16-24(32)25(17-26(23)39-2)33-29(35)21-10-6-7-11-22(21)30(33)36/h3-17,28H,1-2H3/t28-/m1/s1.

What are the key properties of [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate?

[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate has a molecular weight of 555.97 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate is sourced from PubChem (CID 126183804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).