methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate

C24H19NO2 — CID 22125953

IUPACmethyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C#C/C=C/c2ccccc2-c2ccc(C)cc2)nc1
InChIInChI=1S/C24H19NO2/c1-18-11-13-20(14-12-18)23-10-6-4-8-19(23)7-3-5-9-22-16-15-21(17-25-22)24(26)27-2/h3-4,6-8,10-17H,1-2H3/b7-3+
InChIKeySOQGDWZXJJMELO-XVNBXDOJSA-N
MW353.42 g/mol
LogP4.91
Rot. Bonds3

About methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate

methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate (PubChem CID 22125953) has the molecular formula C24H19NO2 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate
PubChem CID22125953
Molecular FormulaC24H19NO2
Molecular Weight353.42 g/mol
Exact Mass353.14
IUPAC Namemethyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C#C/C=C/c2ccccc2-c2ccc(C)cc2)nc1
InChIInChI=1S/C24H19NO2/c1-18-11-13-20(14-12-18)23-10-6-4-8-19(23)7-3-5-9-22-16-15-21(17-25-22)24(26)27-2/h3-4,6-8,10-17H,1-2H3/b7-3+
InChIKeySOQGDWZXJJMELO-XVNBXDOJSA-N
XLogP4.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate 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

methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate
CID 22125784
methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54156061
methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54445065
methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54210249
(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872378
methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 22125868
4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 54179556
methyl 3-formyl-4-(4-methylphenyl)benzoate
CID 156580319
(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid
CID 170873514
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate (CID 22125953) is methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate is COC(=O)c1ccc(C#C/C=C/c2ccccc2-c2ccc(C)cc2)nc1.
What is the InChIKey of methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate?
The InChIKey is SOQGDWZXJJMELO-XVNBXDOJSA-N. The full InChI is InChI=1S/C24H19NO2/c1-18-11-13-20(14-12-18)23-10-6-4-8-19(23)7-3-5-9-22-16-15-21(17-25-22)24(26)27-2/h3-4,6-8,10-17H,1-2H3/b7-3+.
What are the key properties of methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate?
methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate is sourced from PubChem (CID 22125953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).