methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate

C20H15NO2 — CID 122539418

IUPACmethyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate
SMILESC#Cc1ccc2nc(-c3ccccc3)c(C)c(C(=O)OC)c2c1
InChIInChI=1S/C20H15NO2/c1-4-14-10-11-17-16(12-14)18(20(22)23-3)13(2)19(21-17)15-8-6-5-7-9-15/h1,5-12H,2-3H3
InChIKeyLCQJPLYKHSBDBL-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.98
Rot. Bonds2

About methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate

methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 122539418) has the molecular formula C20H15NO2 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate
PubChem CID122539418
Molecular FormulaC20H15NO2
Molecular Weight301.35 g/mol
Exact Mass301.11
IUPAC Namemethyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate
SMILESC#Cc1ccc2nc(-c3ccccc3)c(C)c(C(=O)OC)c2c1
InChIInChI=1S/C20H15NO2/c1-4-14-10-11-17-16(12-14)18(20(22)23-3)13(2)19(21-17)15-8-6-5-7-9-15/h1,5-12H,2-3H3
InChIKeyLCQJPLYKHSBDBL-UHFFFAOYSA-N
XLogP3.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.98
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

6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide
CID 122539423
methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 71203264
tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
CID 122551271
methyl 5-methoxy-3-methyl-2-phenylquinoline-4-carboxylate
CID 141038832
(2-benzamido-2-oxoethyl) 3-methyl-2-phenylquinoline-4-carboxylate
CID 41499799
6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid
CID 122539386
methyl 1-methyl-3-phenylisoquinoline-4-carboxylate
CID 138972318
methyl 3-[(6-chloro-3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate
CID 2221006
3-methyl-2-phenylquinoline-4-carboxylic acid;hydrochloride
CID 140991456
6-bromo-N-(2,6-dimethylphenyl)-3-methyl-2-phenylquinoline-4-carboxamide
CID 163338403
methyl 4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 4536194
[2-(2-methoxyethylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2096489

Frequently Asked Questions

What is the IUPAC name of methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate (CID 122539418) is methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate is C#Cc1ccc2nc(-c3ccccc3)c(C)c(C(=O)OC)c2c1.
What is the InChIKey of methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is LCQJPLYKHSBDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2/c1-4-14-10-11-17-16(12-14)18(20(22)23-3)13(2)19(21-17)15-8-6-5-7-9-15/h1,5-12H,2-3H3.
What are the key properties of methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate?
methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 122539418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).