5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one

C22H24F2O2 — CID 123982420

IUPAC5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one
SMILESCc1cc(C)c(C2C(=O)C(CC3=CCC(F)=CC(F)=C3)CC2O)c(C)c1
InChIInChI=1S/C22H24F2O2/c1-12-6-13(2)20(14(3)7-12)21-19(25)10-16(22(21)26)8-15-4-5-17(23)11-18(24)9-15/h4,6-7,9,11,16,19,21,25H,5,8,10H2,1-3H3
InChIKeyPKXWHCHEUJPQRG-UHFFFAOYSA-N
MW358.43 g/mol
LogP5.07
Rot. Bonds3

About 5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one

5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one (PubChem CID 123982420) has the molecular formula C22H24F2O2 and a molecular weight of 358.43 g/mol. Its IUPAC name is 5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one.

Molecular Properties

Compound Name5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one
PubChem CID123982420
Molecular FormulaC22H24F2O2
Molecular Weight358.43 g/mol
Exact Mass358.17
IUPAC Name5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one
SMILESCc1cc(C)c(C2C(=O)C(CC3=CCC(F)=CC(F)=C3)CC2O)c(C)c1
InChIInChI=1S/C22H24F2O2/c1-12-6-13(2)20(14(3)7-12)21-19(25)10-16(22(21)26)8-15-4-5-17(23)11-18(24)9-15/h4,6-7,9,11,16,19,21,25H,5,8,10H2,1-3H3
InChIKeyPKXWHCHEUJPQRG-UHFFFAOYSA-N
XLogP5.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 11778214
7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid
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NFAT-mediated transcription inhibitor NFAT-133
CID 38354488
1-(3,4-Dimethylphenyl)-5-hydroxyoctan-3-one
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7-[2-[(E)-2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18623931
7-[2-[(E)-2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18623933
7-[2-[(E)-2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18624014
7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22977951
7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22977958
7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22977960
3-[(Z)-3-[(1R,2R)-2-[2-(3,4-dimethylphenyl)ethyl]-5-methoxy-3-oxo-4-(trifluoromethyl)cyclopentyl]prop-1-enoxy]propanoic acid
CID 57845601
trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-3-(4-methanidyloxybut-2-ynyl)-4-methoxy-5-(trifluoromethyl)cyclopentan-1-one;yttrium
CID 57929830

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one?
The IUPAC name of 5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one (CID 123982420) is 5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one.
What is the SMILES notation for 5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one?
The canonical SMILES for 5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one is Cc1cc(C)c(C2C(=O)C(CC3=CCC(F)=CC(F)=C3)CC2O)c(C)c1.
What is the InChIKey of 5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one?
The InChIKey is PKXWHCHEUJPQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O2/c1-12-6-13(2)20(14(3)7-12)21-19(25)10-16(22(21)26)8-15-4-5-17(23)11-18(24)9-15/h4,6-7,9,11,16,19,21,25H,5,8,10H2,1-3H3.
What are the key properties of 5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one?
5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one has a molecular weight of 358.43 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one is sourced from PubChem (CID 123982420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).