4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C27H30ClNO4 — CID 69250557

About 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 69250557) has the molecular formula C27H30ClNO4 and a molecular weight of 467.99 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
• PubChem CID: 69250557
• Molecular Formula: C27H30ClNO4
• Molecular Weight: 467.99 g/mol
• Exact Mass: 467.19
• IUPAC Name: 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@H](O)C2(c3ccc(Cl)cc3)CCCC2)cc1
• InChI: InChI=1S/C27H30ClNO4/c28-22-9-7-21(8-10-22)27(16-1-2-17-27)24(30)13-11-23-12-14-25(31)29(23)18-15-19-3-5-20(6-4-19)26(32)33/h3-11,13,23-24,30H,1-2,12,14-18H2,(H,32,33)/b13-11+/t23-,24-/m0/s1
• InChIKey: JFXWDEQQBVVODV-QAYVAONCSA-N
• XLogP: 5.00
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.99
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 69250557) is 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@H](O)C2(c3ccc(Cl)cc3)CCCC2)cc1.

What is the InChIKey of 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

The InChIKey is JFXWDEQQBVVODV-QAYVAONCSA-N. The full InChI is InChI=1S/C27H30ClNO4/c28-22-9-7-21(8-10-22)27(16-1-2-17-27)24(30)13-11-23-12-14-25(31)29(23)18-15-19-3-5-20(6-4-19)26(32)33/h3-11,13,23-24,30H,1-2,12,14-18H2,(H,32,33)/b13-11+/t23-,24-/m0/s1.

What are the key properties of 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 467.99 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 69250557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).