prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate

C20H15NO2 — CID 91689203

IUPACprop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate
SMILESC#CCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIInChI=1S/C20H15NO2/c1-3-12-23-20(22)17-13-19(15-10-8-14(2)9-11-15)21-18-7-5-4-6-16(17)18/h1,4-11,13H,12H2,2H3
InChIKeyYJHRAMBRAXKMLZ-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.00
Rot. Bonds3

About prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate

prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 91689203) has the molecular formula C20H15NO2 and a molecular weight of 301.35 g/mol. Its IUPAC name is prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID91689203
Molecular FormulaC20H15NO2
Molecular Weight301.35 g/mol
Exact Mass301.11
IUPAC Nameprop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate
SMILESC#CCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIInChI=1S/C20H15NO2/c1-3-12-23-20(22)17-13-19(15-10-8-14(2)9-11-15)21-18-7-5-4-6-16(17)18/h1,4-11,13H,12H2,2H3
InChIKeyYJHRAMBRAXKMLZ-UHFFFAOYSA-N
XLogP4.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.00
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

[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184
(4-cyanophenyl)methyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 4602082
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 2092256
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3497845
[2-(3-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825012
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 126190703
naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3964201
(2-methoxy-5-methylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7603582
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 2369162
2-phenyl-N-prop-2-ynylquinoline-4-carboxamide
CID 17474136

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate (CID 91689203) is prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate is C#CCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12.
What is the InChIKey of prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is YJHRAMBRAXKMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2/c1-3-12-23-20(22)17-13-19(15-10-8-14(2)9-11-15)21-18-7-5-4-6-16(17)18/h1,4-11,13H,12H2,2H3.
What are the key properties of prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate?
prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 91689203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).