5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid

C18H12BrFN2O3 — CID 108789645

IUPAC5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(Br)cc2C(=O)O)c2cc(F)ccc2n1
InChIInChI=1S/C18H12BrFN2O3/c1-9-6-13(12-8-11(20)3-5-15(12)21-9)17(23)22-16-4-2-10(19)7-14(16)18(24)25/h2-8H,1H3,(H,22,23)(H,24,25)
InChIKeyLPOJETKMUHEIRS-UHFFFAOYSA-N
MW403.21 g/mol
LogP4.40
Rot. Bonds3

About 5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid

5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid (PubChem CID 108789645) has the molecular formula C18H12BrFN2O3 and a molecular weight of 403.21 g/mol. Its IUPAC name is 5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid
PubChem CID108789645
Molecular FormulaC18H12BrFN2O3
Molecular Weight403.21 g/mol
Exact Mass402.00
IUPAC Name5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(Br)cc2C(=O)O)c2cc(F)ccc2n1
InChIInChI=1S/C18H12BrFN2O3/c1-9-6-13(12-8-11(20)3-5-15(12)21-9)17(23)22-16-4-2-10(19)7-14(16)18(24)25/h2-8H,1H3,(H,22,23)(H,24,25)
InChIKeyLPOJETKMUHEIRS-UHFFFAOYSA-N
XLogP4.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.21
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5-iodobenzoic acid
CID 108789589
6-fluoro-N-(3-hydroxyphenyl)-2-methylquinoline-4-carboxamide
CID 108789542
6-fluoro-N'-(4-fluorobenzoyl)-2-methylquinoline-4-carbohydrazide
CID 4732337
6-fluoro-N-(2-hydroxy-4-nitrophenyl)-2-methylquinoline-4-carboxamide
CID 108802569
6-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 4732250
dimethyl 5-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzene-1,3-dicarboxylate
CID 4732272
N-(2-chloro-4,6-dimethylphenyl)-6-fluoro-2-methylquinoline-4-carboxamide
CID 108789682
6-fluoro-N-(2-hydroxy-5-nitrophenyl)-2-methylquinoline-4-carboxamide
CID 108789694
6-fluoro-2-methyl-N'-phenylquinoline-4-carbohydrazide
CID 4732291
N-(6-bromo-2-methylquinolin-4-yl)-3-fluorobenzamide
CID 39849351
6-fluoro-2-methyl-N-(4-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 4732260
N-(2-chloro-4-fluorophenyl)-2-methylquinoline-4-carboxamide
CID 26364307

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid (CID 108789645) is 5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(Br)cc2C(=O)O)c2cc(F)ccc2n1.
What is the InChIKey of 5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid?
The InChIKey is LPOJETKMUHEIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN2O3/c1-9-6-13(12-8-11(20)3-5-15(12)21-9)17(23)22-16-4-2-10(19)7-14(16)18(24)25/h2-8H,1H3,(H,22,23)(H,24,25).
What are the key properties of 5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid?
5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid has a molecular weight of 403.21 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 108789645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).