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

C24H24F2O4 — CID 118510800

IUPAC4-[2-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C24H24F2O4/c25-21-11-4-16(14-22(21)26)13-19(27)9-7-17-8-12-23(28)20(17)10-3-15-1-5-18(6-2-15)24(29)30/h1-2,4-7,9,11,14,17,19-20,27H,3,8,10,12-13H2,(H,29,30)/b9-7+
InChIKeyPGDLVWMBYBRVFO-VQHVLOKHSA-N
MW414.45 g/mol
LogP4.35
Rot. Bonds8

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

4-[2-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (PubChem CID 118510800) has the molecular formula C24H24F2O4 and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-[2-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
PubChem CID118510800
Molecular FormulaC24H24F2O4
Molecular Weight414.45 g/mol
Exact Mass414.16
IUPAC Name4-[2-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C24H24F2O4/c25-21-11-4-16(14-22(21)26)13-19(27)9-7-17-8-12-23(28)20(17)10-3-15-1-5-18(6-2-15)24(29)30/h1-2,4-7,9,11,14,17,19-20,27H,3,8,10,12-13H2,(H,29,30)/b9-7+
InChIKeyPGDLVWMBYBRVFO-VQHVLOKHSA-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'}

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Related Compounds

4-[2-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 123490459
4-[2-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 118510803
4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 161235436
(3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one
CID 144962104
4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 59075749
4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10453415
7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10364316
4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one
CID 144962121
4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one
CID 144962140
4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid
CID 142840938
7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 70007533
4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497646

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (CID 118510800) is 4-[2-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[2-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The InChIKey is PGDLVWMBYBRVFO-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H24F2O4/c25-21-11-4-16(14-22(21)26)13-19(27)9-7-17-8-12-23(28)20(17)10-3-15-1-5-18(6-2-15)24(29)30/h1-2,4-7,9,11,14,17,19-20,27H,3,8,10,12-13H2,(H,29,30)/b9-7+.
What are the key properties of 4-[2-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
4-[2-[2-[(E)-4-(3,4-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-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is sourced from PubChem (CID 118510800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).