(4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one

C24H19BrO2 — CID 142808682

IUPAC(4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one
SMILESC[C@@H]1C(=O)C(c2ccc(Br)cc2)=C(c2ccccc2)[C@@]1(O)c1ccccc1
InChIInChI=1S/C24H19BrO2/c1-16-23(26)21(17-12-14-20(25)15-13-17)22(18-8-4-2-5-9-18)24(16,27)19-10-6-3-7-11-19/h2-16,27H,1H3/t16-,24+/m1/s1
InChIKeyFZSAGFJSHRENPD-GYCJOSAFSA-N
MW419.32 g/mol
LogP5.47
Rot. Bonds3

About (4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one

(4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one (PubChem CID 142808682) has the molecular formula C24H19BrO2 and a molecular weight of 419.32 g/mol. Its IUPAC name is (4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one
PubChem CID142808682
Molecular FormulaC24H19BrO2
Molecular Weight419.32 g/mol
Exact Mass418.06
IUPAC Name(4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one
SMILESC[C@@H]1C(=O)C(c2ccc(Br)cc2)=C(c2ccccc2)[C@@]1(O)c1ccccc1
InChIInChI=1S/C24H19BrO2/c1-16-23(26)21(17-12-14-20(25)15-13-17)22(18-8-4-2-5-9-18)24(16,27)19-10-6-3-7-11-19/h2-16,27H,1H3/t16-,24+/m1/s1
InChIKeyFZSAGFJSHRENPD-GYCJOSAFSA-N
XLogP5.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.47
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

Mls002638215
CID 223673
4-Hydroxy-2,3,4-triphenyl-2-cyclopenten-1-one
CID 361630
2-[(4-Bromophenyl)-hydroxy-methyl]-3-methyl-naphthalene-1,4-dione
CID 54671543
2,5-Diethyl-3,4-diphenyl-4-hydroxy-2-cyclopenten-1-one
CID 220292
3-((1,1'-Biphenyl)-4-yl)-3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 3054481
1-Propanone, 3-(4-bromophenyl)-2,2-dimethyl-3-hydroxy-1-phenyl-
CID 3059018
Hydracrylic acid, 3-(p-bromophenyl)-2-(p-cyclohexylphenyl)-, (R*,R*)-(+)-
CID 13153071
Hydracrylic acid, 3-(p-bromophenyl)-2-(p-cyclohexylphenyl)-, (R*,S*)-(-)-
CID 13153072
Hydracrylic acid, 3-(p-bromophenyl)-2-(p-cyclohexylphenyl)-, (R*,S*)-(+)-
CID 101028792
3-[1,5-Bis(4-bromophenyl)-1,5-dioxopentan-3-yl]benzoic acid
CID 44368668
(3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one
CID 154717090
4-Hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one
CID 353465

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one (CID 142808682) is (4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one is C[C@@H]1C(=O)C(c2ccc(Br)cc2)=C(c2ccccc2)[C@@]1(O)c1ccccc1.
What is the InChIKey of (4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one?
The InChIKey is FZSAGFJSHRENPD-GYCJOSAFSA-N. The full InChI is InChI=1S/C24H19BrO2/c1-16-23(26)21(17-12-14-20(25)15-13-17)22(18-8-4-2-5-9-18)24(16,27)19-10-6-3-7-11-19/h2-16,27H,1H3/t16-,24+/m1/s1.
What are the key properties of (4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one?
(4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one has a molecular weight of 419.32 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one is sourced from PubChem (CID 142808682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).