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

C24H24F2O4 — CID 118517489

IUPAC4-[2-[(1R,2R)-2-[(E)-4-(2,5-difluorophenyl)-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)Cc2cc(F)ccc2F)cc1
InChIInChI=1S/C24H24F2O4/c25-19-8-11-22(26)18(13-19)14-20(27)9-6-16-7-12-23(28)21(16)10-3-15-1-4-17(5-2-15)24(29)30/h1-2,4-6,8-9,11,13,16,20-21,27H,3,7,10,12,14H2,(H,29,30)/b9-6+/t16-,20?,21+/m0/s1
InChIKeyHNZZMMKIJHPUAD-WIPJZLDNSA-N
MW414.45 g/mol
LogP4.35
Rot. Bonds8

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

4-[2-[(1R,2R)-2-[(E)-4-(2,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (PubChem CID 118517489) has the molecular formula C24H24F2O4 and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-[2-[(1R,2R)-2-[(E)-4-(2,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R)-2-[(E)-4-(2,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
PubChem CID118517489
Molecular FormulaC24H24F2O4
Molecular Weight414.45 g/mol
Exact Mass414.16
IUPAC Name4-[2-[(1R,2R)-2-[(E)-4-(2,5-difluorophenyl)-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)Cc2cc(F)ccc2F)cc1
InChIInChI=1S/C24H24F2O4/c25-19-8-11-22(26)18(13-19)14-20(27)9-6-16-7-12-23(28)21(16)10-3-15-1-4-17(5-2-15)24(29)30/h1-2,4-6,8-9,11,13,16,20-21,27H,3,7,10,12,14H2,(H,29,30)/b9-6+/t16-,20?,21+/m0/s1
InChIKeyHNZZMMKIJHPUAD-WIPJZLDNSA-N
XLogP4.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.35
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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1R,2R)-2-[(E)-4-(2,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (CID 118517489) is 4-[2-[(1R,2R)-2-[(E)-4-(2,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1R,2R)-2-[(E)-4-(2,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1R,2R)-2-[(E)-4-(2,5-difluorophenyl)-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)Cc2cc(F)ccc2F)cc1.
What is the InChIKey of 4-[2-[(1R,2R)-2-[(E)-4-(2,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The InChIKey is HNZZMMKIJHPUAD-WIPJZLDNSA-N. The full InChI is InChI=1S/C24H24F2O4/c25-19-8-11-22(26)18(13-19)14-20(27)9-6-16-7-12-23(28)21(16)10-3-15-1-4-17(5-2-15)24(29)30/h1-2,4-6,8-9,11,13,16,20-21,27H,3,7,10,12,14H2,(H,29,30)/b9-6+/t16-,20?,21+/m0/s1.
What are the key properties of 4-[2-[(1R,2R)-2-[(E)-4-(2,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
4-[2-[(1R,2R)-2-[(E)-4-(2,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid has a molecular weight of 414.45 g/mol, XLogP of 4.35, 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-(2,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is sourced from PubChem (CID 118517489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).