3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one

C22H22N2O3 — CID 135473447

IUPAC3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one
SMILESCCO/N=C(/C)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H22N2O3/c1-4-27-23-16(3)19-21(25)15(2)20(17-11-7-5-8-12-17)24(22(19)26)18-13-9-6-10-14-18/h5-14,25H,4H2,1-3H3/b23-16-
InChIKeyJELBDDXUKFNALO-KQWNVCNZSA-N
MW362.43 g/mol
LogP4.28
Rot. Bonds5

About 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one

3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one (PubChem CID 135473447) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one.

Molecular Properties

Compound Name3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one
PubChem CID135473447
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one
SMILESCCO/N=C(/C)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H22N2O3/c1-4-27-23-16(3)19-21(25)15(2)20(17-11-7-5-8-12-17)24(22(19)26)18-13-9-6-10-14-18/h5-14,25H,4H2,1-3H3/b23-16-
InChIKeyJELBDDXUKFNALO-KQWNVCNZSA-N
XLogP4.28
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one?
The IUPAC name of 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one (CID 135473447) is 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one.
What is the SMILES notation for 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one?
The canonical SMILES for 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one is CCO/N=C(/C)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one?
The InChIKey is JELBDDXUKFNALO-KQWNVCNZSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-4-27-23-16(3)19-21(25)15(2)20(17-11-7-5-8-12-17)24(22(19)26)18-13-9-6-10-14-18/h5-14,25H,4H2,1-3H3/b23-16-.
What are the key properties of 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one?
3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one has a molecular weight of 362.43 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one is sourced from PubChem (CID 135473447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).