4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one

C24H27FO4 — CID 144962140

IUPAC4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one
SMILESCCc1ccc(C(=O)O)cc1.O=C1CC[C@H](/C=C/C(O)Cc2ccccc2F)C1
InChIInChI=1S/C15H17FO2.C9H10O2/c16-15-4-2-1-3-12(15)10-14(18)8-6-11-5-7-13(17)9-11;1-2-7-3-5-8(6-4-7)9(10)11/h1-4,6,8,11,14,18H,5,7,9-10H2;3-6H,2H2,1H3,(H,10,11)/b8-6+;/t11-,14?;/m1./s1
InChIKeyXKTNLIZELWRMSX-UUBPINNKSA-N
MW398.47 g/mol
LogP4.60
Rot. Bonds6

About 4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one

4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one (PubChem CID 144962140) has the molecular formula C24H27FO4 and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one
PubChem CID144962140
Molecular FormulaC24H27FO4
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one
SMILESCCc1ccc(C(=O)O)cc1.O=C1CC[C@H](/C=C/C(O)Cc2ccccc2F)C1
InChIInChI=1S/C15H17FO2.C9H10O2/c16-15-4-2-1-3-12(15)10-14(18)8-6-11-5-7-13(17)9-11;1-2-7-3-5-8(6-4-7)9(10)11/h1-4,6,8,11,14,18H,5,7,9-10H2;3-6H,2H2,1H3,(H,10,11)/b8-6+;/t11-,14?;/m1./s1
InChIKeyXKTNLIZELWRMSX-UUBPINNKSA-N
XLogP4.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,1'-Biphenyl)-4,4'-dicarboxylic acid
CID 13084
3',5'-Difluorobiphenyl-4-carboxylic acid
CID 5288193
AC55649
CID 1714884
4-(4-Fluorophenyl)benzoic acid
CID 2782689
4-Cyclohexylbenzoic acid
CID 88337
4-Pentyl-4'-biphenylcarboxylic Acid
CID 2063335
4-(4-Heptylphenyl)benzoic Acid
CID 3086355
4-Acetylbenzoic Acid
CID 11470
2',6'-Difluorobiphenyl-4-carboxylic acid
CID 5327159
4-Benzoylbenzoic acid
CID 69147
4-(4-Hexylphenyl)benzoic Acid
CID 13554588
4-(2-Oxo-2-phenylacetyl)benzoic acid
CID 2385968

Frequently Asked Questions

What is the IUPAC name of 4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one?
The IUPAC name of 4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one (CID 144962140) is 4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one.
What is the SMILES notation for 4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one?
The canonical SMILES for 4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one is CCc1ccc(C(=O)O)cc1.O=C1CC[C@H](/C=C/C(O)Cc2ccccc2F)C1.
What is the InChIKey of 4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one?
The InChIKey is XKTNLIZELWRMSX-UUBPINNKSA-N. The full InChI is InChI=1S/C15H17FO2.C9H10O2/c16-15-4-2-1-3-12(15)10-14(18)8-6-11-5-7-13(17)9-11;1-2-7-3-5-8(6-4-7)9(10)11/h1-4,6,8,11,14,18H,5,7,9-10H2;3-6H,2H2,1H3,(H,10,11)/b8-6+;/t11-,14?;/m1./s1.
What are the key properties of 4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one?
4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one has a molecular weight of 398.47 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 144962140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).