(2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one

C22H23NO3 — CID 135403726

IUPAC(2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
SMILESCOc1cccc(/N=C2\CC(C)(C)CC(=O)\C2=C(\O)c2ccccc2)c1
InChIInChI=1S/C22H23NO3/c1-22(2)13-18(23-16-10-7-11-17(12-16)26-3)20(19(24)14-22)21(25)15-8-5-4-6-9-15/h4-12,25H,13-14H2,1-3H3/b21-20+,23-18+
InChIKeyVIZCRKACCQVXCU-CVYOCCHFSA-N
MW349.43 g/mol
LogP5.13
Rot. Bonds3

About (2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one

(2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one (PubChem CID 135403726) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
PubChem CID135403726
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
SMILESCOc1cccc(/N=C2\CC(C)(C)CC(=O)\C2=C(\O)c2ccccc2)c1
InChIInChI=1S/C22H23NO3/c1-22(2)13-18(23-16-10-7-11-17(12-16)26-3)20(19(24)14-22)21(25)15-8-5-4-6-9-15/h4-12,25H,13-14H2,1-3H3/b21-20+,23-18+
InChIKeyVIZCRKACCQVXCU-CVYOCCHFSA-N
XLogP5.13
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one (CID 135403726) is (2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one is COc1cccc(/N=C2\CC(C)(C)CC(=O)\C2=C(\O)c2ccccc2)c1.
What is the InChIKey of (2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
The InChIKey is VIZCRKACCQVXCU-CVYOCCHFSA-N. The full InChI is InChI=1S/C22H23NO3/c1-22(2)13-18(23-16-10-7-11-17(12-16)26-3)20(19(24)14-22)21(25)15-8-5-4-6-9-15/h4-12,25H,13-14H2,1-3H3/b21-20+,23-18+.
What are the key properties of (2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
(2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one has a molecular weight of 349.43 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[hydroxy(phenyl)methylidene]-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135403726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).