methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate

C24H19NO2 — CID 22125784

IUPACmethyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C#C/C=C/c2ccccc2-c2ccc(C)cc2)cn1
InChIInChI=1S/C24H19NO2/c1-18-11-14-21(15-12-18)22-10-6-5-9-20(22)8-4-3-7-19-13-16-23(25-17-19)24(26)27-2/h4-6,8-17H,1-2H3/b8-4+
InChIKeyAOUXDFBTBXYGTR-XBXARRHUSA-N
MW353.42 g/mol
LogP4.91
Rot. Bonds3

About methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate

methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate (PubChem CID 22125784) has the molecular formula C24H19NO2 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate
PubChem CID22125784
Molecular FormulaC24H19NO2
Molecular Weight353.42 g/mol
Exact Mass353.14
IUPAC Namemethyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C#C/C=C/c2ccccc2-c2ccc(C)cc2)cn1
InChIInChI=1S/C24H19NO2/c1-18-11-14-21(15-12-18)22-10-6-5-9-20(22)8-4-3-7-19-13-16-23(25-17-19)24(26)27-2/h4-6,8-17H,1-2H3/b8-4+
InChIKeyAOUXDFBTBXYGTR-XBXARRHUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate (CID 22125784) is methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate is COC(=O)c1ccc(C#C/C=C/c2ccccc2-c2ccc(C)cc2)cn1.
What is the InChIKey of methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate?
The InChIKey is AOUXDFBTBXYGTR-XBXARRHUSA-N. The full InChI is InChI=1S/C24H19NO2/c1-18-11-14-21(15-12-18)22-10-6-5-9-20(22)8-4-3-7-19-13-16-23(25-17-19)24(26)27-2/h4-6,8-17H,1-2H3/b8-4+.
What are the key properties of methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate?
methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-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 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate is sourced from PubChem (CID 22125784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).