(3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one

C15H16F2O2 — CID 144962104

IUPAC(3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one
SMILESO=C1CC[C@H](/C=C/C(O)Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H16F2O2/c16-14-6-3-11(9-15(14)17)8-13(19)5-2-10-1-4-12(18)7-10/h2-3,5-6,9-10,13,19H,1,4,7-8H2/b5-2+/t10-,13?/m1/s1
InChIKeyZFMONSPLNQJCRX-WVPMUFPWSA-N
MW266.29 g/mol
LogP2.79
Rot. Bonds4

About (3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one

(3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one (PubChem CID 144962104) has the molecular formula C15H16F2O2 and a molecular weight of 266.29 g/mol. Its IUPAC name is (3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one
PubChem CID144962104
Molecular FormulaC15H16F2O2
Molecular Weight266.29 g/mol
Exact Mass266.11
IUPAC Name(3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one
SMILESO=C1CC[C@H](/C=C/C(O)Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H16F2O2/c16-14-6-3-11(9-15(14)17)8-13(19)5-2-10-1-4-12(18)7-10/h2-3,5-6,9-10,13,19H,1,4,7-8H2/b5-2+/t10-,13?/m1/s1
InChIKeyZFMONSPLNQJCRX-WVPMUFPWSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one
CID 144962091
4-[2-[2-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 118510800
4-ethylbenzoic acid;(3S)-3-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one
CID 144962140
4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one
CID 144962121
7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10364316
3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one
CID 82924472
3-(3,4-difluorophenyl)-2-fluoropropanoic acid
CID 81357959
2-(3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)ethanol
CID 115806040
2-(3,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanol
CID 116755577
(3S)-3-(3,4-difluorophenyl)cyclopentan-1-one
CID 95375871
[1-cyclobutyl-3-(3,4-difluorophenyl)propan-2-yl]hydrazine
CID 105310203
7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10319238

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one (CID 144962104) is (3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one is O=C1CC[C@H](/C=C/C(O)Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of (3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one?
The InChIKey is ZFMONSPLNQJCRX-WVPMUFPWSA-N. The full InChI is InChI=1S/C15H16F2O2/c16-14-6-3-11(9-15(14)17)8-13(19)5-2-10-1-4-12(18)7-10/h2-3,5-6,9-10,13,19H,1,4,7-8H2/b5-2+/t10-,13?/m1/s1.
What are the key properties of (3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one?
(3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one has a molecular weight of 266.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 144962104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).