(E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid

C17H17NO3 — CID 82419951

IUPAC(E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid
SMILESCc1cccc(-n2cc(/C=C/C(=O)O)c(=O)cc2C)c1C
InChIInChI=1S/C17H17NO3/c1-11-5-4-6-15(13(11)3)18-10-14(7-8-17(20)21)16(19)9-12(18)2/h4-10H,1-3H3,(H,20,21)/b8-7+
InChIKeyWKQXCJKIJCXIDR-BQYQJAHWSA-N
MW283.33 g/mol
LogP2.86
Rot. Bonds3

About (E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid

(E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid (PubChem CID 82419951) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid
PubChem CID82419951
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid
SMILESCc1cccc(-n2cc(/C=C/C(=O)O)c(=O)cc2C)c1C
InChIInChI=1S/C17H17NO3/c1-11-5-4-6-15(13(11)3)18-10-14(7-8-17(20)21)16(19)9-12(18)2/h4-10H,1-3H3,(H,20,21)/b8-7+
InChIKeyWKQXCJKIJCXIDR-BQYQJAHWSA-N
XLogP2.86
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid
CID 82421517
(E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 16769598
1-(2,3-dimethylphenyl)-6-methyl-4-oxopyridine-3-carboximidamide
CID 82419941
6-methyl-1-(2-methylphenyl)-4-oxopyridine-3-carboxylic acid
CID 82419564
(E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid
CID 82527668
(E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 39368318
5-[(cyclopropylamino)methyl]-1-(2,3-dimethylphenyl)-2-methylpyridin-4-one
CID 82419934
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
1-(2,3-dimethylphenyl)-2-oxopyridine-3-carbaldehyde
CID 96602655
(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528493
3-(2,3-dimethylphenyl)benzimidazole-5-carboxylic acid
CID 82790901

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid (CID 82419951) is (E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid is Cc1cccc(-n2cc(/C=C/C(=O)O)c(=O)cc2C)c1C.
What is the InChIKey of (E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid?
The InChIKey is WKQXCJKIJCXIDR-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-5-4-6-15(13(11)3)18-10-14(7-8-17(20)21)16(19)9-12(18)2/h4-10H,1-3H3,(H,20,21)/b8-7+.
What are the key properties of (E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid?
(E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 82419951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).