3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one

C20H19NO3 — CID 135449729

IUPAC3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(/N=C/C2=C(O)C(c3ccccc3)CCC2=O)cc1
InChIInChI=1S/C20H19NO3/c1-24-16-9-7-15(8-10-16)21-13-18-19(22)12-11-17(20(18)23)14-5-3-2-4-6-14/h2-10,13,17,23H,11-12H2,1H3/b21-13+
InChIKeyADMLWUUTSCOODK-FYJGNVAPSA-N
MW321.38 g/mol
LogP4.36
Rot. Bonds4

About 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one

3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one (PubChem CID 135449729) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one
PubChem CID135449729
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(/N=C/C2=C(O)C(c3ccccc3)CCC2=O)cc1
InChIInChI=1S/C20H19NO3/c1-24-16-9-7-15(8-10-16)21-13-18-19(22)12-11-17(20(18)23)14-5-3-2-4-6-14/h2-10,13,17,23H,11-12H2,1H3/b21-13+
InChIKeyADMLWUUTSCOODK-FYJGNVAPSA-N
XLogP4.36
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.36
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

(4R)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-4-phenylcyclohex-2-en-1-one
CID 135726728
methyl 3-[[(3R)-2-hydroxy-6-oxo-3-phenylcyclohexen-1-yl]methylideneamino]thiophene-2-carboxylate
CID 135748125
3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135432631
3-hydroxy-5-(4-methoxyphenyl)-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135442021
2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438782
methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate
CID 135403330
2-[(4-methoxyphenyl)iminomethyl]-1H-indol-3-ol
CID 867421
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-phenylcyclohexan-1-one
CID 68642813
[4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 177256442
3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol
CID 136775481
methyl 2-hydroxy-3-[[4-[(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135406228
3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135678181

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one (CID 135449729) is 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one is COc1ccc(/N=C/C2=C(O)C(c3ccccc3)CCC2=O)cc1.
What is the InChIKey of 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one?
The InChIKey is ADMLWUUTSCOODK-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H19NO3/c1-24-16-9-7-15(8-10-16)21-13-18-19(22)12-11-17(20(18)23)14-5-3-2-4-6-14/h2-10,13,17,23H,11-12H2,1H3/b21-13+.
What are the key properties of 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one has a molecular weight of 321.38 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-4-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135449729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).