6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid

C21H19NO2 — CID 122539386

IUPAC6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nc2ccc(C3CCC3)cc2c1C(=O)O
InChIInChI=1S/C21H19NO2/c1-13-19(21(23)24)17-12-16(14-8-5-9-14)10-11-18(17)22-20(13)15-6-3-2-4-7-15/h2-4,6-7,10-12,14H,5,8-9H2,1H3,(H,23,24)
InChIKeyBJKQUBQJTJEHFZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP5.18
Rot. Bonds3

About 6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid

6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid (PubChem CID 122539386) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid
PubChem CID122539386
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nc2ccc(C3CCC3)cc2c1C(=O)O
InChIInChI=1S/C21H19NO2/c1-13-19(21(23)24)17-12-16(14-8-5-9-14)10-11-18(17)22-20(13)15-6-3-2-4-7-15/h2-4,6-7,10-12,14H,5,8-9H2,1H3,(H,23,24)
InChIKeyBJKQUBQJTJEHFZ-UHFFFAOYSA-N
XLogP5.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.39
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-phenylquinoline-4-carboxylic acid;hydrochloride
CID 140991456
cyclohexanamine;3-methyl-2-phenylquinoline-4-carboxylic acid
CID 19715596
6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 4712139
6-fluoro-2-[4-(2-formylphenyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 87930625
methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate
CID 122539418
6-fluoro-2-[4-(4-hydroxyphenyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 136722831
tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
CID 122551271
N-cyclooctyl-3-methyl-2-phenylquinoline-4-carboxamide
CID 4122728
2-(4-cyclobutylphenyl)-5-methyl-3-phenyl-1,6-naphthyridine
CID 68784299
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[cyclobutyl(methyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 176682893
6-bromo-8-ethyl-3-methyl-2-phenylquinoline-4-carboxylic acid
CID 4712153
6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 159151175

Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid?
The IUPAC name of 6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid (CID 122539386) is 6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid is Cc1c(-c2ccccc2)nc2ccc(C3CCC3)cc2c1C(=O)O.
What is the InChIKey of 6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid?
The InChIKey is BJKQUBQJTJEHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-13-19(21(23)24)17-12-16(14-8-5-9-14)10-11-18(17)22-20(13)15-6-3-2-4-7-15/h2-4,6-7,10-12,14H,5,8-9H2,1H3,(H,23,24).
What are the key properties of 6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid?
6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 122539386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).