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

C24H25FO4 — CID 118517483

IUPAC4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-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)Cc2ccccc2F)cc1
InChIInChI=1S/C24H25FO4/c25-22-4-2-1-3-19(22)15-20(26)12-10-17-11-14-23(27)21(17)13-7-16-5-8-18(9-6-16)24(28)29/h1-6,8-10,12,17,20-21,26H,7,11,13-15H2,(H,28,29)/b12-10+/t17-,20?,21+/m0/s1
InChIKeyABNHKWJQNLIOML-YILGNFQOSA-N
MW396.46 g/mol
LogP4.21
Rot. Bonds8

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

4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (PubChem CID 118517483) has the molecular formula C24H25FO4 and a molecular weight of 396.46 g/mol. Its IUPAC name is 4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
PubChem CID118517483
Molecular FormulaC24H25FO4
Molecular Weight396.46 g/mol
Exact Mass396.17
IUPAC Name4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-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)Cc2ccccc2F)cc1
InChIInChI=1S/C24H25FO4/c25-22-4-2-1-3-19(22)15-20(26)12-10-17-11-14-23(27)21(17)13-7-16-5-8-18(9-6-16)24(28)29/h1-6,8-10,12,17,20-21,26H,7,11,13-15H2,(H,28,29)/b12-10+/t17-,20?,21+/m0/s1
InChIKeyABNHKWJQNLIOML-YILGNFQOSA-N
XLogP4.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (CID 118517483) is 4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-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)Cc2ccccc2F)cc1.
What is the InChIKey of 4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The InChIKey is ABNHKWJQNLIOML-YILGNFQOSA-N. The full InChI is InChI=1S/C24H25FO4/c25-22-4-2-1-3-19(22)15-20(26)12-10-17-11-14-23(27)21(17)13-7-16-5-8-18(9-6-16)24(28)29/h1-6,8-10,12,17,20-21,26H,7,11,13-15H2,(H,28,29)/b12-10+/t17-,20?,21+/m0/s1.
What are the key properties of 4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid has a molecular weight of 396.46 g/mol, XLogP of 4.21, 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-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is sourced from PubChem (CID 118517483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).