(4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one

C24H17F3O2 — CID 91423117

IUPAC(4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one
SMILESC[C@@H]1C(=O)C(c2ccc(F)cc2)=C(c2ccccc2)[C@@]1(O)c1cc(F)cc(F)c1
InChIInChI=1S/C24H17F3O2/c1-14-23(28)21(15-7-9-18(25)10-8-15)22(16-5-3-2-4-6-16)24(14,29)17-11-19(26)13-20(27)12-17/h2-14,29H,1H3/t14-,24+/m1/s1
InChIKeyQFGSOZBPMDHJGM-SHACYNPGSA-N
MW394.39 g/mol
LogP5.12
Rot. Bonds3

About (4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one

(4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one (PubChem CID 91423117) has the molecular formula C24H17F3O2 and a molecular weight of 394.39 g/mol. Its IUPAC name is (4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one
PubChem CID91423117
Molecular FormulaC24H17F3O2
Molecular Weight394.39 g/mol
Exact Mass394.12
IUPAC Name(4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one
SMILESC[C@@H]1C(=O)C(c2ccc(F)cc2)=C(c2ccccc2)[C@@]1(O)c1cc(F)cc(F)c1
InChIInChI=1S/C24H17F3O2/c1-14-23(28)21(15-7-9-18(25)10-8-15)22(16-5-3-2-4-6-16)24(14,29)17-11-19(26)13-20(27)12-17/h2-14,29H,1H3/t14-,24+/m1/s1
InChIKeyQFGSOZBPMDHJGM-SHACYNPGSA-N
XLogP5.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4-hydroxy-5-methyl-2,3,4-triphenylcyclopent-2-en-1-one
CID 70037236
4-hydroxy-5-methyl-2,3-diphenyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 142808679
(5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-5-methyl-3-phenylcyclopent-2-en-1-one
CID 142808739
3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 634528
1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate
CID 91163780
3-(4-chlorophenyl)-5-hydroxy-4,5-diphenylfuran-2-one
CID 132532149
4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755
lithium;1-fluoro-4-phenylbenzene;hydride
CID 173443965
3-chloro-4-(4-fluorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110580877
2,3-bis(4-fluorophenyl)-1,2'-spirobi[indene]-1',3'-dione
CID 164682123
1-[3-(4-fluorophenyl)phenyl]cyclopropane-1-carboxylic acid
CID 83549723
3-[4-(3,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795471

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one (CID 91423117) is (4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one is C[C@@H]1C(=O)C(c2ccc(F)cc2)=C(c2ccccc2)[C@@]1(O)c1cc(F)cc(F)c1.
What is the InChIKey of (4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one?
The InChIKey is QFGSOZBPMDHJGM-SHACYNPGSA-N. The full InChI is InChI=1S/C24H17F3O2/c1-14-23(28)21(15-7-9-18(25)10-8-15)22(16-5-3-2-4-6-16)24(14,29)17-11-19(26)13-20(27)12-17/h2-14,29H,1H3/t14-,24+/m1/s1.
What are the key properties of (4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one?
(4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one has a molecular weight of 394.39 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(3,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one is sourced from PubChem (CID 91423117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).