3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one

C25H29NO4 — CID 135439409

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
SMILESCOc1ccc(CC/N=C2\CC(C)(C)CC(=O)C2=C(O)c2ccccc2)cc1OC
InChIInChI=1S/C25H29NO4/c1-25(2)15-19(23(20(27)16-25)24(28)18-8-6-5-7-9-18)26-13-12-17-10-11-21(29-3)22(14-17)30-4/h5-11,14,28H,12-13,15-16H2,1-4H3/b24-23?,26-19+
InChIKeyQUXMCDMRABOMKO-JFLQPXSTSA-N
MW407.51 g/mol
LogP5.05
Rot. Bonds6

About 3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one

3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one (PubChem CID 135439409) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
PubChem CID135439409
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
SMILESCOc1ccc(CC/N=C2\CC(C)(C)CC(=O)C2=C(O)c2ccccc2)cc1OC
InChIInChI=1S/C25H29NO4/c1-25(2)15-19(23(20(27)16-25)24(28)18-8-6-5-7-9-18)26-13-12-17-10-11-21(29-3)22(14-17)30-4/h5-11,14,28H,12-13,15-16H2,1-4H3/b24-23?,26-19+
InChIKeyQUXMCDMRABOMKO-JFLQPXSTSA-N
XLogP5.05
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

6-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-4,4-dimethyl-N-phenylcyclohexene-1-carboxamide
CID 135402306
(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135759638
2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 13464732
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135455184
3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135416999
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135666289
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea
CID 135439376
(3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol
CID 92524691
3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627320
benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 8773671
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine
CID 136984810
3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 135527854

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one (CID 135439409) is 3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one is COc1ccc(CC/N=C2\CC(C)(C)CC(=O)C2=C(O)c2ccccc2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
The InChIKey is QUXMCDMRABOMKO-JFLQPXSTSA-N. The full InChI is InChI=1S/C25H29NO4/c1-25(2)15-19(23(20(27)16-25)24(28)18-8-6-5-7-9-18)26-13-12-17-10-11-21(29-3)22(14-17)30-4/h5-11,14,28H,12-13,15-16H2,1-4H3/b24-23?,26-19+.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one has a molecular weight of 407.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135439409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).