3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one

C21H21FO2 — CID 58805484

IUPAC3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one
SMILESCc1ccc(C2=C(c3cc(C)c(C)c(C)c3)C(=O)C(O)C2)cc1F
InChIInChI=1S/C21H21FO2/c1-11-5-6-15(9-18(11)22)17-10-19(23)21(24)20(17)16-7-12(2)14(4)13(3)8-16/h5-9,19,23H,10H2,1-4H3
InChIKeyDMURNSSJNQZNCH-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.30
Rot. Bonds2

About 3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one

3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one (PubChem CID 58805484) has the molecular formula C21H21FO2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one
PubChem CID58805484
Molecular FormulaC21H21FO2
Molecular Weight324.40 g/mol
Exact Mass324.15
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one
SMILESCc1ccc(C2=C(c3cc(C)c(C)c(C)c3)C(=O)C(O)C2)cc1F
InChIInChI=1S/C21H21FO2/c1-11-5-6-15(9-18(11)22)17-10-19(23)21(24)20(17)16-7-12(2)14(4)13(3)8-16/h5-9,19,23H,10H2,1-4H3
InChIKeyDMURNSSJNQZNCH-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.30
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

5-Hydroxy-3,4-diphenyl-2-cyclopenten-1-one
CID 279275
1-(2',4'-Difluoro-2-methyl-[1,1'-biphenyl]-4-yl)-6-hydroxyhexan-1-one
CID 49865993
1-[4-(2,4-Difluorophenyl)phenyl]-6-hydroxyhexan-1-one
CID 49866043
3-Hydroxy-1,4-diphenylbutan-2-one
CID 12704363
1-[4-(2,4-Difluorophenyl)-2-methylphenyl]-6-hydroxyhexan-1-one
CID 49865992
sterequinone H
CID 5326348
1-[4-(3,4-Difluorophenyl)phenyl]-6-hydroxyhexan-1-one
CID 49865990
1-(3,4-Dimethylphenyl)-5-hydroxyoctan-3-one
CID 156010171
2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione
CID 15939777
Circumcin C
CID 11736592
6-(7-Hydroxy-3-isopropylidene-4-methyl-heptyl)naphthalene-1,4-dione
CID 10449074
6-Hydroxy-1-[4-(3-methylphenyl)phenyl]hexan-1-one
CID 49865940

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one (CID 58805484) is 3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one is Cc1ccc(C2=C(c3cc(C)c(C)c(C)c3)C(=O)C(O)C2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one?
The InChIKey is DMURNSSJNQZNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO2/c1-11-5-6-15(9-18(11)22)17-10-19(23)21(24)20(17)16-7-12(2)14(4)13(3)8-16/h5-9,19,23H,10H2,1-4H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one?
3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one has a molecular weight of 324.40 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 58805484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).