(2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one

C24H25NO3 — CID 135421530

IUPAC(2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
SMILESCOc1ccc(/N=C2\CC(C)(C)CC(=O)\C2=C(O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C24H25NO3/c1-24(2)15-20(25-18-10-12-19(28-3)13-11-18)23(22(27)16-24)21(26)14-9-17-7-5-4-6-8-17/h4-14,26H,15-16H2,1-3H3/b14-9+,23-21+,25-20+
InChIKeyMIMXGUPONKGBMR-CDVPJECHSA-N
MW375.47 g/mol
LogP5.68
Rot. Bonds4

About (2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one

(2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one (PubChem CID 135421530) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
PubChem CID135421530
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name(2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
SMILESCOc1ccc(/N=C2\CC(C)(C)CC(=O)\C2=C(O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C24H25NO3/c1-24(2)15-20(25-18-10-12-19(28-3)13-11-18)23(22(27)16-24)21(26)14-9-17-7-5-4-6-8-17/h4-14,26H,15-16H2,1-3H3/b14-9+,23-21+,25-20+
InChIKeyMIMXGUPONKGBMR-CDVPJECHSA-N
XLogP5.68
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.68
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'}

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Related Compounds

(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one
CID 135548072
(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one
CID 135455703
3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540037
3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135444406
2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 915277
2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione
CID 135448647
(2E)-2-(1-hydroxypentylidene)-3-(2-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135495509
methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate
CID 135526364
methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135476862
(2Z)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-4a,9a-dimethoxy-4,9-dihydroxanthene-1,3-dione
CID 14681547
(2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one
CID 135622882
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one (CID 135421530) is (2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one is COc1ccc(/N=C2\CC(C)(C)CC(=O)\C2=C(O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
The InChIKey is MIMXGUPONKGBMR-CDVPJECHSA-N. The full InChI is InChI=1S/C24H25NO3/c1-24(2)15-20(25-18-10-12-19(28-3)13-11-18)23(22(27)16-24)21(26)14-9-17-7-5-4-6-8-17/h4-14,26H,15-16H2,1-3H3/b14-9+,23-21+,25-20+.
What are the key properties of (2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
(2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one has a molecular weight of 375.47 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135421530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).