2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one

C24H27FO3 — CID 91272839

IUPAC2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)C(CC2CCOC2)CC1O
InChIInChI=1S/C24H27FO3/c1-14-9-18(17-3-5-20(25)6-4-17)10-15(2)22(14)23-21(26)12-19(24(23)27)11-16-7-8-28-13-16/h3-6,9-10,16,19,21,23,26H,7-8,11-13H2,1-2H3
InChIKeySHOSOFQEEIPUCG-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.57
Rot. Bonds4

About 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one

2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one (PubChem CID 91272839) has the molecular formula C24H27FO3 and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one
PubChem CID91272839
Molecular FormulaC24H27FO3
Molecular Weight382.48 g/mol
Exact Mass382.19
IUPAC Name2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)C(CC2CCOC2)CC1O
InChIInChI=1S/C24H27FO3/c1-14-9-18(17-3-5-20(25)6-4-17)10-15(2)22(14)23-21(26)12-19(24(23)27)11-16-7-8-28-13-16/h3-6,9-10,16,19,21,23,26H,7-8,11-13H2,1-2H3
InChIKeySHOSOFQEEIPUCG-UHFFFAOYSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[4-(2-Fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
CID 58481443
2-[4-(4-Fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
CID 58481586
2-[2,6-Dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
CID 58481605
8-(4-Fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 67283628
(1RS,2SR,6RS,7RS)-8-(4-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-3,5-dione
CID 67283881
(1RS,2SR,6RS,7SR,8RS)-8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo-[5.2.1.02,6]decane-3,5-dione
CID 67284052
(1S,2R,6S,7S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 68079382
(1S,2R,6S,7R,8R)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68079383
(1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68079453
(1S,2R,6S,7R,8S)-8-(3-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68079474

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one?
The IUPAC name of 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one (CID 91272839) is 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one is Cc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)C(CC2CCOC2)CC1O.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one?
The InChIKey is SHOSOFQEEIPUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO3/c1-14-9-18(17-3-5-20(25)6-4-17)10-15(2)22(14)23-21(26)12-19(24(23)27)11-16-7-8-28-13-16/h3-6,9-10,16,19,21,23,26H,7-8,11-13H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one?
2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one has a molecular weight of 382.48 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one is sourced from PubChem (CID 91272839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).