methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate

C16H13NO2 — CID 177153446

IUPACmethyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate
SMILESC#CCc1cc(-c2ccccc2)ncc1C(=O)OC
InChIInChI=1S/C16H13NO2/c1-3-7-13-10-15(12-8-5-4-6-9-12)17-11-14(13)16(18)19-2/h1,4-6,8-11H,7H2,2H3
InChIKeyIYTCTFQRTQXESC-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.71
Rot. Bonds3

About methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate

methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate (PubChem CID 177153446) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate
PubChem CID177153446
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Namemethyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate
SMILESC#CCc1cc(-c2ccccc2)ncc1C(=O)OC
InChIInChI=1S/C16H13NO2/c1-3-7-13-10-15(12-8-5-4-6-9-12)17-11-14(13)16(18)19-2/h1,4-6,8-11H,7H2,2H3
InChIKeyIYTCTFQRTQXESC-UHFFFAOYSA-N
XLogP2.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate
CID 171545786
methyl 4-(aminomethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4-cyano-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;hydrochloride
CID 157103254
5-(1-methoxyethenyl)-4-methyl-2-phenylpyridine
CID 177154031
methyl 6-chloro-4-phenylquinoline-3-carboxylate
CID 10447368
methyl 2-amino-4-phenylpyrimidine-5-carboxylate
CID 15398885
methyl 6-phenyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate
CID 121251044
methyl 4-chloro-6-(2,6-diethylphenyl)pyridine-3-carboxylate
CID 59678159
methyl 5-methyl-4-phenylpyridine-3-carboxylate
CID 10878891
sodium 4-(2-hydroxyethyl)-6-phenylpyridine-3-carboxylate
CID 142681670
methyl 2-(1-phenylisoquinolin-4-yl)benzoate
CID 147957016
methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate
CID 168984855
methyl 4-amino-6-phenylquinoline-3-carboxylate
CID 102614814

Frequently Asked Questions

What is the IUPAC name of methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate?
The IUPAC name of methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate (CID 177153446) is methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate is C#CCc1cc(-c2ccccc2)ncc1C(=O)OC.
What is the InChIKey of methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate?
The InChIKey is IYTCTFQRTQXESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-3-7-13-10-15(12-8-5-4-6-9-12)17-11-14(13)16(18)19-2/h1,4-6,8-11H,7H2,2H3.
What are the key properties of methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate?
methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate is sourced from PubChem (CID 177153446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).