3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one

C23H25NO5 — CID 135447546

IUPAC3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one
SMILESCOc1cc(C/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc(OC)c1OC
InChIInChI=1S/C23H25NO5/c1-27-21-9-15(10-22(28-2)23(21)29-3)13-24-14-18-19(25)11-17(12-20(18)26)16-7-5-4-6-8-16/h4-10,14,17,25H,11-13H2,1-3H3/b24-14+
InChIKeyNKDMGJQUERLFCK-ZVHZXABRSA-N
MW395.46 g/mol
LogP4.24
Rot. Bonds7

About 3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one

3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one (PubChem CID 135447546) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one
PubChem CID135447546
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one
SMILESCOc1cc(C/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc(OC)c1OC
InChIInChI=1S/C23H25NO5/c1-27-21-9-15(10-22(28-2)23(21)29-3)13-24-14-18-19(25)11-17(12-20(18)26)16-7-5-4-6-8-16/h4-10,14,17,25H,11-13H2,1-3H3/b24-14+
InChIKeyNKDMGJQUERLFCK-ZVHZXABRSA-N
XLogP4.24
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 135402604
2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438782
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
3-hydroxy-2-(1H-indol-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 146459407
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786
3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459491
3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459318
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one
CID 135490332
2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411554
2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411570
3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one
CID 135417122

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one (CID 135447546) is 3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one is COc1cc(C/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc(OC)c1OC.
What is the InChIKey of 3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one?
The InChIKey is NKDMGJQUERLFCK-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-21-9-15(10-22(28-2)23(21)29-3)13-24-14-18-19(25)11-17(12-20(18)26)16-7-5-4-6-8-16/h4-10,14,17,25H,11-13H2,1-3H3/b24-14+.
What are the key properties of 3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one has a molecular weight of 395.46 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135447546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).