4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid

C24H25ClO4 — CID 118517360

IUPAC4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/C(O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H25ClO4/c25-20-3-1-2-17(14-20)15-21(26)11-9-18-10-13-23(27)22(18)12-6-16-4-7-19(8-5-16)24(28)29/h1-5,7-9,11,14,18,21-22,26H,6,10,12-13,15H2,(H,28,29)/b11-9+/t18-,21?,22+/m0/s1
InChIKeyYQAHEMJLXLEJPE-FSKZSRKQSA-N
MW412.91 g/mol
LogP4.73
Rot. Bonds8

About 4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid

4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (PubChem CID 118517360) has the molecular formula C24H25ClO4 and a molecular weight of 412.91 g/mol. Its IUPAC name is 4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
PubChem CID118517360
Molecular FormulaC24H25ClO4
Molecular Weight412.91 g/mol
Exact Mass412.14
IUPAC Name4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/C(O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H25ClO4/c25-20-3-1-2-17(14-20)15-21(26)11-9-18-10-13-23(27)22(18)12-6-16-4-7-19(8-5-16)24(28)29/h1-5,7-9,11,14,18,21-22,26H,6,10,12-13,15H2,(H,28,29)/b11-9+/t18-,21?,22+/m0/s1
InChIKeyYQAHEMJLXLEJPE-FSKZSRKQSA-N
XLogP4.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (CID 118517360) is 4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is O=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/C(O)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The InChIKey is YQAHEMJLXLEJPE-FSKZSRKQSA-N. The full InChI is InChI=1S/C24H25ClO4/c25-20-3-1-2-17(14-20)15-21(26)11-9-18-10-13-23(27)22(18)12-6-16-4-7-19(8-5-16)24(28)29/h1-5,7-9,11,14,18,21-22,26H,6,10,12-13,15H2,(H,28,29)/b11-9+/t18-,21?,22+/m0/s1.
What are the key properties of 4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid has a molecular weight of 412.91 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is sourced from PubChem (CID 118517360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).