2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one

C25H26ClFO3 — CID 58079328

IUPAC2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCc1ccc(-c2ccc(F)c(Cl)c2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C25H26ClFO3/c1-15-2-3-18(19-4-5-22(27)21(26)14-19)13-20(15)25-23(28)11-17(12-24(25)29)10-16-6-8-30-9-7-16/h2-5,13-14,16-17,28H,6-12H2,1H3
InChIKeyBZPLVTNWAXJUMI-UHFFFAOYSA-N
MW428.93 g/mol
LogP6.52
Rot. Bonds4

About 2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one

2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (PubChem CID 58079328) has the molecular formula C25H26ClFO3 and a molecular weight of 428.93 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
PubChem CID58079328
Molecular FormulaC25H26ClFO3
Molecular Weight428.93 g/mol
Exact Mass428.16
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCc1ccc(-c2ccc(F)c(Cl)c2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C25H26ClFO3/c1-15-2-3-18(19-4-5-22(27)21(26)14-19)13-20(15)25-23(28)11-17(12-24(25)29)10-16-6-8-30-9-7-16/h2-5,13-14,16-17,28H,6-12H2,1H3
InChIKeyBZPLVTNWAXJUMI-UHFFFAOYSA-N
XLogP6.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.93
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[7-(3-Chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone
CID 58055260
2-[2,6-Diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079295
2-[5-(4-Fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079321
2-[2,6-Dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079323
2-[5-[4-Chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079327
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
3-Hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079343
(4E)-2-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
CID 58481554
(4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
CID 58481654
2-[5-(4-Chloro-3-fluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502792
2-[5-(5-Chloro-2,4-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502793

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (CID 58079328) is 2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is Cc1ccc(-c2ccc(F)c(Cl)c2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is BZPLVTNWAXJUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFO3/c1-15-2-3-18(19-4-5-22(27)21(26)14-19)13-20(15)25-23(28)11-17(12-24(25)29)10-16-6-8-30-9-7-16/h2-5,13-14,16-17,28H,6-12H2,1H3.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 428.93 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 58079328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).