[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate

C37H24ClNO8 — CID 126183539

About [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate

[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 126183539) has the molecular formula C37H24ClNO8 and a molecular weight of 646.05 g/mol. Its IUPAC name is [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
• PubChem CID: 126183539
• Molecular Formula: C37H24ClNO8
• Molecular Weight: 646.05 g/mol
• Exact Mass: 645.12
• IUPAC Name: [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cccc(N4C(=O)c5cccc(Oc6ccc(Cl)cc6)c5C4=O)c3)cc2)cc1
• InChI: InChI=1S/C37H24ClNO8/c1-22-8-10-24(11-9-22)37(44)47-29-16-12-23(13-17-29)31(40)21-45-36(43)25-4-2-5-27(20-25)39-34(41)30-6-3-7-32(33(30)35(39)42)46-28-18-14-26(38)15-19-28/h2-20H,21H2,1H3
• InChIKey: GDFPZTIKYHLGKD-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.05
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?

The IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate (CID 126183539) is [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate.

What is the SMILES notation for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?

The canonical SMILES for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate is Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cccc(N4C(=O)c5cccc(Oc6ccc(Cl)cc6)c5C4=O)c3)cc2)cc1.

What is the InChIKey of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?

The InChIKey is GDFPZTIKYHLGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24ClNO8/c1-22-8-10-24(11-9-22)37(44)47-29-16-12-23(13-17-29)31(40)21-45-36(43)25-4-2-5-27(20-25)39-34(41)30-6-3-7-32(33(30)35(39)42)46-28-18-14-26(38)15-19-28/h2-20H,21H2,1H3.

What are the key properties of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?

[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 646.05 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 126183539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).