(E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid

C17H15NO3 — CID 118346789

IUPAC(E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
SMILESCc1ccc(C(=O)/C(=C\c2ccnc(C)c2)C(=O)O)cc1
InChIInChI=1S/C17H15NO3/c1-11-3-5-14(6-4-11)16(19)15(17(20)21)10-13-7-8-18-12(2)9-13/h3-10H,1-2H3,(H,20,21)/b15-10+
InChIKeyVFYKXNXZEFLQJP-XNTDXEJSSA-N
MW281.31 g/mol
LogP3.05
Rot. Bonds4

About (E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid

(E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid (PubChem CID 118346789) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
PubChem CID118346789
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
SMILESCc1ccc(C(=O)/C(=C\c2ccnc(C)c2)C(=O)O)cc1
InChIInChI=1S/C17H15NO3/c1-11-3-5-14(6-4-11)16(19)15(17(20)21)10-13-7-8-18-12(2)9-13/h3-10H,1-2H3,(H,20,21)/b15-10+
InChIKeyVFYKXNXZEFLQJP-XNTDXEJSSA-N
XLogP3.05
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid with MolForge

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Related Compounds

2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 123906623
(Z)-2-fluoro-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 118346776
4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid
CID 123781895
(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 12799556
2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid
CID 143123720
(Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one
CID 118346777
(Z)-1-(3-chlorophenyl)-2-methyl-3-(2-methyl-4-pyridinyl)prop-2-en-1-one
CID 138509516
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
(Z)-3-(3-fluorophenyl)-2-(4-methylphenyl)prop-2-enoic acid
CID 83952437
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917
(Z)-2-fluoro-1,3-bis(4-methylphenyl)prop-2-en-1-one
CID 102132917

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid (CID 118346789) is (E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid is Cc1ccc(C(=O)/C(=C\c2ccnc(C)c2)C(=O)O)cc1.
What is the InChIKey of (E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid?
The InChIKey is VFYKXNXZEFLQJP-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-3-5-14(6-4-11)16(19)15(17(20)21)10-13-7-8-18-12(2)9-13/h3-10H,1-2H3,(H,20,21)/b15-10+.
What are the key properties of (E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid?
(E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylbenzoyl)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 118346789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).