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

C22H20ClNO3 — CID 135957505

IUPAC2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(Cl)cc2C(=O)c2ccccc2)=C(O)C1
InChIInChI=1S/C22H20ClNO3/c1-22(2)11-19(25)17(20(26)12-22)13-24-18-9-8-15(23)10-16(18)21(27)14-6-4-3-5-7-14/h3-10,13,25H,11-12H2,1-2H3/b24-13+
InChIKeyLTPSPFKCMZUMEY-ZMOGYAJESA-N
MW381.86 g/mol
LogP5.47
Rot. Bonds4

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

2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135957505) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135957505
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(Cl)cc2C(=O)c2ccccc2)=C(O)C1
InChIInChI=1S/C22H20ClNO3/c1-22(2)11-19(25)17(20(26)12-22)13-24-18-9-8-15(23)10-16(18)21(27)14-6-4-3-5-7-14/h3-10,13,25H,11-12H2,1-2H3/b24-13+
InChIKeyLTPSPFKCMZUMEY-ZMOGYAJESA-N
XLogP5.47
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-4-benzoylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 170908194
3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid
CID 135465739
[5-chloro-2-[(3-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 23766024
3-hydroxy-5,5-dimethyl-2-[(2-methylsulfanylphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135441970
3-hydroxy-5,5-dimethyl-2-[(2-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135458971
[5-bromo-2-[(5-chloro-2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 3883823
2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135457773
3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135678181
[5-chloro-2-[(4-chlorophenyl)diazenyl]phenyl]-phenylmethanone
CID 102337066
acetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate
CID 139241466
3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135659940
3-hydroxy-5,5-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]cyclohex-2-en-1-one
CID 154752600

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135957505) is 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2ccc(Cl)cc2C(=O)c2ccccc2)=C(O)C1.
What is the InChIKey of 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is LTPSPFKCMZUMEY-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H20ClNO3/c1-22(2)11-19(25)17(20(26)12-22)13-24-18-9-8-15(23)10-16(18)21(27)14-6-4-3-5-7-14/h3-10,13,25H,11-12H2,1-2H3/b24-13+.
What are the key properties of 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 381.86 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135957505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).