2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one

C22H23ClO2 — CID 67373989

IUPAC2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
SMILESCc1cc(C)c(-c2ccc(Cl)cc2)cc1C1=C(O)C(C)(C)CCC1=O
InChIInChI=1S/C22H23ClO2/c1-13-11-14(2)18(12-17(13)15-5-7-16(23)8-6-15)20-19(24)9-10-22(3,4)21(20)25/h5-8,11-12,25H,9-10H2,1-4H3
InChIKeyHZLXAPIZDZHDPQ-UHFFFAOYSA-N
MW354.88 g/mol
LogP6.28
Rot. Bonds2

About 2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one

2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 67373989) has the molecular formula C22H23ClO2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
PubChem CID67373989
Molecular FormulaC22H23ClO2
Molecular Weight354.88 g/mol
Exact Mass354.14
IUPAC Name2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
SMILESCc1cc(C)c(-c2ccc(Cl)cc2)cc1C1=C(O)C(C)(C)CCC1=O
InChIInChI=1S/C22H23ClO2/c1-13-11-14(2)18(12-17(13)15-5-7-16(23)8-6-15)20-19(24)9-10-22(3,4)21(20)25/h5-8,11-12,25H,9-10H2,1-4H3
InChIKeyHZLXAPIZDZHDPQ-UHFFFAOYSA-N
XLogP6.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-Chlorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 3366869
2,2'-(4-Chlorophenyl)methylenebis(3-hydroxy-5,5-dimethyl-2-cyclohexene-1-one)
CID 1101268
2-[(4-Chlorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
CID 10640211
2-[(4-Chlorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
CID 2843274
(4-Chlorophenyl)(pentamethylphenyl)methanone
CID 2803318
2-[(2,4-Dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 2830701
2-[(2-Chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 2830947
1-(4''-Chloro-5'-methyl-[1,1':3',1''-terphenyl]-4'-yl)ethan-1-one
CID 77461544
4-(2-Methyl-3-(4-chlorobenzoyl)phenyl)butanoic acid
CID 191066
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-Chloro-4-fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079328
2-[5-(4-Chloro-3-fluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502792

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one (CID 67373989) is 2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one is Cc1cc(C)c(-c2ccc(Cl)cc2)cc1C1=C(O)C(C)(C)CCC1=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is HZLXAPIZDZHDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO2/c1-13-11-14(2)18(12-17(13)15-5-7-16(23)8-6-15)20-19(24)9-10-22(3,4)21(20)25/h5-8,11-12,25H,9-10H2,1-4H3.
What are the key properties of 2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 354.88 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 67373989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).