2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid

C28H22ClNO5 — CID 22472871

About 2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid

2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 22472871) has the molecular formula C28H22ClNO5 and a molecular weight of 487.94 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 22472871
• Molecular Formula: C28H22ClNO5
• Molecular Weight: 487.94 g/mol
• Exact Mass: 487.12
• IUPAC Name: 2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(c1ccc(-c2ccc(Cl)cc2)cc1)C1CCC(CN2C(=O)c3ccccc3C2=O)C1C(=O)O
• InChI: InChI=1S/C28H22ClNO5/c29-20-12-9-17(10-13-20)16-5-7-18(8-6-16)25(31)23-14-11-19(24(23)28(34)35)15-30-26(32)21-3-1-2-4-22(21)27(30)33/h1-10,12-13,19,23-24H,11,14-15H2,(H,34,35)
• InChIKey: BQCOJSOLSUNRMY-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.94
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid (CID 22472871) is 2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid is O=C(c1ccc(-c2ccc(Cl)cc2)cc1)C1CCC(CN2C(=O)c3ccccc3C2=O)C1C(=O)O.

What is the InChIKey of 2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid?

The InChIKey is BQCOJSOLSUNRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO5/c29-20-12-9-17(10-13-20)16-5-7-18(8-6-16)25(31)23-14-11-19(24(23)28(34)35)15-30-26(32)21-3-1-2-4-22(21)27(30)33/h1-10,12-13,19,23-24H,11,14-15H2,(H,34,35).

What are the key properties of 2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid?

2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 487.94 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 22472871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).