(2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one

C27H25FO — CID 138981189

IUPAC(2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one
SMILESO=C1CCC[C@]1(C[C@@H](/C=C/c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H25FO/c28-25-17-15-24(16-18-25)27(19-7-12-26(27)29)20-23(22-10-5-2-6-11-22)14-13-21-8-3-1-4-9-21/h1-6,8-11,13-18,23H,7,12,19-20H2/b14-13+/t23-,27+/m1/s1
InChIKeyULWNODYBHRYWCY-BUEAWLPLSA-N
MW384.49 g/mol
LogP6.70
Rot. Bonds6

About (2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one

(2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one (PubChem CID 138981189) has the molecular formula C27H25FO and a molecular weight of 384.49 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one
PubChem CID138981189
Molecular FormulaC27H25FO
Molecular Weight384.49 g/mol
Exact Mass384.19
IUPAC Name(2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one
SMILESO=C1CCC[C@]1(C[C@@H](/C=C/c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H25FO/c28-25-17-15-24(16-18-25)27(19-7-12-26(27)29)20-23(22-10-5-2-6-11-22)14-13-21-8-3-1-4-9-21/h1-6,8-11,13-18,23H,7,12,19-20H2/b14-13+/t23-,27+/m1/s1
InChIKeyULWNODYBHRYWCY-BUEAWLPLSA-N
XLogP6.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-fluorophenyl)-2-(phenylselanylmethyl)cyclopentan-1-one
CID 146161588
(2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one
CID 125477245
(2S)-2-(chloromethyl)-2-phenylcyclopentan-1-one
CID 102230862
2-phenyl-2-(2,2,2-trifluoroethyl)cyclopentan-1-one
CID 122215213
diethyl 2-[(2-oxo-1-phenylcyclopentyl)methyl]propanedioate
CID 132820039
2-(bromomethyl)-2-phenylcyclotridecan-1-one
CID 132609011
1-fluoro-4-[(E,3R)-3-phenylbut-1-enyl]benzene
CID 177383855
ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate
CID 132511482
2-(2-fluorophenyl)-2-(phenylselanylmethyl)cyclopentan-1-one
CID 146161599
(2R)-2-(azidomethyl)-2-phenylcyclopentan-1-one
CID 102230871
(E)-4,6-diphenylhex-5-en-1-ol
CID 162409276
3-(3,5-difluorophenyl)-3-[(E)-2-phenylethenyl]cyclohexan-1-one
CID 134951279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one?
The IUPAC name of (2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one (CID 138981189) is (2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one.
What is the SMILES notation for (2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one?
The canonical SMILES for (2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one is O=C1CCC[C@]1(C[C@@H](/C=C/c1ccccc1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one?
The InChIKey is ULWNODYBHRYWCY-BUEAWLPLSA-N. The full InChI is InChI=1S/C27H25FO/c28-25-17-15-24(16-18-25)27(19-7-12-26(27)29)20-23(22-10-5-2-6-11-22)14-13-21-8-3-1-4-9-21/h1-6,8-11,13-18,23H,7,12,19-20H2/b14-13+/t23-,27+/m1/s1.
What are the key properties of (2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one?
(2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one has a molecular weight of 384.49 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one is sourced from PubChem (CID 138981189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).