2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C19H16ClNO2 — CID 135481286

IUPAC2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/c1cccc(Cl)c1
InChIInChI=1S/C19H16ClNO2/c20-15-7-4-8-16(11-15)21-12-17-18(22)9-14(10-19(17)23)13-5-2-1-3-6-13/h1-8,11-12,14,22H,9-10H2/b21-12+
InChIKeyYXBFPZVTWRBFTQ-CIAFOILYSA-N
MW325.80 g/mol
LogP5.00
Rot. Bonds3

About 2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135481286) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135481286
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Name2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/c1cccc(Cl)c1
InChIInChI=1S/C19H16ClNO2/c20-15-7-4-8-16(11-15)21-12-17-18(22)9-14(10-19(17)23)13-5-2-1-3-6-13/h1-8,11-12,14,22H,9-10H2/b21-12+
InChIKeyYXBFPZVTWRBFTQ-CIAFOILYSA-N
XLogP5.00
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.80
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411554
2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438782
2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135422375
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one
CID 135403551
5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one
CID 163672909
2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411570
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 135447551
3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one
CID 135417122
5-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]cyclohex-2-en-1-one
CID 135456293
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135481286) is 2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1/C=N/c1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is YXBFPZVTWRBFTQ-CIAFOILYSA-N. The full InChI is InChI=1S/C19H16ClNO2/c20-15-7-4-8-16(11-15)21-12-17-18(22)9-14(10-19(17)23)13-5-2-1-3-6-13/h1-8,11-12,14,22H,9-10H2/b21-12+.
What are the key properties of 2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 325.80 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135481286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).