[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate

C17H17NO2 — CID 101499826

IUPAC[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate
SMILESCc1ccc(/C=C/[C@@H](C)OC(=O)c2ccccn2)cc1
InChIInChI=1S/C17H17NO2/c1-13-6-9-15(10-7-13)11-8-14(2)20-17(19)16-5-3-4-12-18-16/h3-12,14H,1-2H3/b11-8+/t14-/m1/s1
InChIKeyUIWYUKGXIHXQSS-BMGYJQCNSA-N
MW267.33 g/mol
LogP3.65
Rot. Bonds4

About [(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate

[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate (PubChem CID 101499826) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is [(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate
PubChem CID101499826
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate
SMILESCc1ccc(/C=C/[C@@H](C)OC(=O)c2ccccn2)cc1
InChIInChI=1S/C17H17NO2/c1-13-6-9-15(10-7-13)11-8-14(2)20-17(19)16-5-3-4-12-18-16/h3-12,14H,1-2H3/b11-8+/t14-/m1/s1
InChIKeyUIWYUKGXIHXQSS-BMGYJQCNSA-N
XLogP3.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate?
The IUPAC name of [(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate (CID 101499826) is [(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate.
What is the SMILES notation for [(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate?
The canonical SMILES for [(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate is Cc1ccc(/C=C/[C@@H](C)OC(=O)c2ccccn2)cc1.
What is the InChIKey of [(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate?
The InChIKey is UIWYUKGXIHXQSS-BMGYJQCNSA-N. The full InChI is InChI=1S/C17H17NO2/c1-13-6-9-15(10-7-13)11-8-14(2)20-17(19)16-5-3-4-12-18-16/h3-12,14H,1-2H3/b11-8+/t14-/m1/s1.
What are the key properties of [(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate?
[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate is sourced from PubChem (CID 101499826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).