2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one

C25H29FO3 — CID 91241417

IUPAC2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one
SMILESCc1cc(-c2ccccc2F)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1O
InChIInChI=1S/C25H29FO3/c1-15-11-18(20-5-3-4-6-21(20)26)12-16(2)23(15)24-22(27)14-19(25(24)28)13-17-7-9-29-10-8-17/h3-6,11-12,17,19,24-25,28H,7-10,13-14H2,1-2H3
InChIKeyYCLIMCAHRQOCAY-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.96
Rot. Bonds4

About 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one

2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one (PubChem CID 91241417) has the molecular formula C25H29FO3 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one
PubChem CID91241417
Molecular FormulaC25H29FO3
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one
SMILESCc1cc(-c2ccccc2F)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1O
InChIInChI=1S/C25H29FO3/c1-15-11-18(20-5-3-4-6-21(20)26)12-16(2)23(15)24-22(27)14-19(25(24)28)13-17-7-9-29-10-8-17/h3-6,11-12,17,19,24-25,28H,7-10,13-14H2,1-2H3
InChIKeyYCLIMCAHRQOCAY-UHFFFAOYSA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-6-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-hydroxyoxan-2-one
CID 44296013
1-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyoctan-3-one
CID 53826028
1-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one
CID 57002344
2-[5-(4-Fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079321
2-[5-(3,4-Difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079333
2-[5-(4-Fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079341
2-[4-(2-Fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
CID 58481434
2-[2,6-Dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
CID 58481584
2-(4-Fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one
CID 58481603
2-[4-(4-Fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
CID 58481636
3-(3-Fluoro-4-methylphenyl)-5-hydroxy-2-(3,4,5-trimethylphenyl)cyclopent-2-en-1-one
CID 58805484
2-[2-(4-Fluorophenyl)-4,6-di(propan-2-yl)phenyl]-3-hydroxypropanoic acid
CID 67483329

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one?
The IUPAC name of 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one (CID 91241417) is 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one.
What is the SMILES notation for 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one?
The canonical SMILES for 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one is Cc1cc(-c2ccccc2F)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1O.
What is the InChIKey of 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one?
The InChIKey is YCLIMCAHRQOCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO3/c1-15-11-18(20-5-3-4-6-21(20)26)12-16(2)23(15)24-22(27)14-19(25(24)28)13-17-7-9-29-10-8-17/h3-6,11-12,17,19,24-25,28H,7-10,13-14H2,1-2H3.
What are the key properties of 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one?
2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one has a molecular weight of 396.50 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one is sourced from PubChem (CID 91241417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).