3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one

C19H18N2O2 — CID 135447670

IUPAC3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/Cc1ccncc1
InChIInChI=1S/C19H18N2O2/c22-18-10-16(15-4-2-1-3-5-15)11-19(23)17(18)13-21-12-14-6-8-20-9-7-14/h1-9,13,16,22H,10-12H2/b21-13+
InChIKeyRSGJPCDIIKRYFA-FYJGNVAPSA-N
MW306.37 g/mol
LogP3.61
Rot. Bonds4

About 3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one

3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135447670) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one
PubChem CID135447670
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/Cc1ccncc1
InChIInChI=1S/C19H18N2O2/c22-18-10-16(15-4-2-1-3-5-15)11-19(23)17(18)13-21-12-14-6-8-20-9-7-14/h1-9,13,16,22H,10-12H2/b21-13+
InChIKeyRSGJPCDIIKRYFA-FYJGNVAPSA-N
XLogP3.61
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.61
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

Tropicamide
CID 5593
Isbogrel
CID 5284442
4-Benzoylpyridine
CID 26731
Tropicamide, (R)-
CID 688595
3-Pyridinebutanoic acid
CID 114
(2E,6E)-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 6018993
1-Phenyl-2-(4-pyridinyl)ethanone
CID 287104
CV 6504
CID 93543
6-Heptenoic acid, 7-phenyl-7-(3-pyridinyl)-, (Z)-
CID 6537201
1,5-Diphenyl-3-(pyridin-4-yl)pentane-1,5-dione
CID 219448
4-Methyl-2,6-bis(3-pyridinylmethylene)cyclohexanone
CID 1587345
2-Amino-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 612574

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one (CID 135447670) is 3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1/C=N/Cc1ccncc1.
What is the InChIKey of 3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is RSGJPCDIIKRYFA-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H18N2O2/c22-18-10-16(15-4-2-1-3-5-15)11-19(23)17(18)13-21-12-14-6-8-20-9-7-14/h1-9,13,16,22H,10-12H2/b21-13+.
What are the key properties of 3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 306.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-2-(pyridin-4-ylmethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135447670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).