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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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).