6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile

C23H21N3O2 — CID 50884981

IUPAC6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(CN(c2ccccc2)c2ccccc2)c(C)c(C#N)c1=O
InChIInChI=1S/C23H21N3O2/c1-3-14-25-22(27)20(15-24)17(2)21(23(25)28)16-26(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h3-13,28H,1,14,16H2,2H3
InChIKeyNXRHNJRQHAQLPT-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.26
Rot. Bonds6

About 6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile

6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 50884981) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID50884981
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(CN(c2ccccc2)c2ccccc2)c(C)c(C#N)c1=O
InChIInChI=1S/C23H21N3O2/c1-3-14-25-22(27)20(15-24)17(2)21(23(25)28)16-26(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h3-13,28H,1,14,16H2,2H3
InChIKeyNXRHNJRQHAQLPT-UHFFFAOYSA-N
XLogP4.26
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile (CID 50884981) is 6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1c(O)c(CN(c2ccccc2)c2ccccc2)c(C)c(C#N)c1=O.
What is the InChIKey of 6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is NXRHNJRQHAQLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-3-14-25-22(27)20(15-24)17(2)21(23(25)28)16-26(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h3-13,28H,1,14,16H2,2H3.
What are the key properties of 6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile?
6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 371.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 50884981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).