2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid

C22H21ClFNO2 — CID 24800416

IUPAC2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccc(C)c(F)c1
InChIInChI=1S/C22H21ClFNO2/c1-4-5-16(22(26)27)20-13(3)25-19-9-8-15(23)11-17(19)21(20)14-7-6-12(2)18(24)10-14/h6-11,16H,4-5H2,1-3H3,(H,26,27)
InChIKeyWQEAAFHFYVVXMU-UHFFFAOYSA-N
MW385.87 g/mol
LogP6.28
Rot. Bonds5

About 2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid

2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid (PubChem CID 24800416) has the molecular formula C22H21ClFNO2 and a molecular weight of 385.87 g/mol. Its IUPAC name is 2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid
PubChem CID24800416
Molecular FormulaC22H21ClFNO2
Molecular Weight385.87 g/mol
Exact Mass385.12
IUPAC Name2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccc(C)c(F)c1
InChIInChI=1S/C22H21ClFNO2/c1-4-5-16(22(26)27)20-13(3)25-19-9-8-15(23)11-17(19)21(20)14-7-6-12(2)18(24)10-14/h6-11,16H,4-5H2,1-3H3,(H,26,27)
InChIKeyWQEAAFHFYVVXMU-UHFFFAOYSA-N
XLogP6.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Zatolmilast
CID 90111638
Brequinar Analog
CID 1543
6-Chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid
CID 71556166
2-(4-Isopropylphenyl)quinoline-4-carboxylic acid
CID 623973
2-(2-Chlorophenyl)quinoline-4-carboxylic acid
CID 269171
2-(3-Chlorophenyl)-3-methylquinoline-4-carboxylic acid
CID 874719
(2s)-2-(6-Chloro-2-Methyl-4-Phenylquinolin-3-Yl)pentanoic Acid
CID 45281242
2-[4-(2-Chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
CID 133107894
S 8660
CID 130331
2-(4'-(4-Carboxy-6-chloro-2-quinolinyl)[1,1'-biphenyl]-4-yl)-6-chloro-4-quinolinecarboxylic acid
CID 427265
2-(2-Methyl-4-phenylquinolin-3-yl)acetic acid
CID 2113303
2-(4-Cyclohexylphenyl)-6-fluoro-3-methylquinoline-4-carboxylic acid
CID 5167181

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid?
The IUPAC name of 2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid (CID 24800416) is 2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid.
What is the SMILES notation for 2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid?
The canonical SMILES for 2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccc(C)c(F)c1.
What is the InChIKey of 2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid?
The InChIKey is WQEAAFHFYVVXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO2/c1-4-5-16(22(26)27)20-13(3)25-19-9-8-15(23)11-17(19)21(20)14-7-6-12(2)18(24)10-14/h6-11,16H,4-5H2,1-3H3,(H,26,27).
What are the key properties of 2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid?
2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid has a molecular weight of 385.87 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(3-fluoro-4-methylphenyl)-2-methylquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 24800416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).