3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid

C20H14BrN3O3 — CID 162750917

IUPAC3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid
SMILESCOc1c(Br)ccc2c(-n3ccnc3)cc(-c3cccc(C(=O)O)c3)nc12
InChIInChI=1S/C20H14BrN3O3/c1-27-19-15(21)6-5-14-17(24-8-7-22-11-24)10-16(23-18(14)19)12-3-2-4-13(9-12)20(25)26/h2-11H,1H3,(H,25,26)
InChIKeyJNUOUOBXOIQYMH-UHFFFAOYSA-N
MW424.25 g/mol
LogP4.56
Rot. Bonds4

About 3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid

3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid (PubChem CID 162750917) has the molecular formula C20H14BrN3O3 and a molecular weight of 424.25 g/mol. Its IUPAC name is 3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid
PubChem CID162750917
Molecular FormulaC20H14BrN3O3
Molecular Weight424.25 g/mol
Exact Mass423.02
IUPAC Name3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid
SMILESCOc1c(Br)ccc2c(-n3ccnc3)cc(-c3cccc(C(=O)O)c3)nc12
InChIInChI=1S/C20H14BrN3O3/c1-27-19-15(21)6-5-14-17(24-8-7-22-11-24)10-16(23-18(14)19)12-3-2-4-13(9-12)20(25)26/h2-11H,1H3,(H,25,26)
InChIKeyJNUOUOBXOIQYMH-UHFFFAOYSA-N
XLogP4.56
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-3-imidazol-1-ylbenzoic acid
CID 84711748
3-(7-chloro-4-imidazol-1-ylquinolin-2-yl)-5-methoxybenzoic acid
CID 162751512
3-(7-chloro-4-imidazol-1-ylquinolin-2-yl)-5-hydroxybenzoic acid
CID 162751496
5-(7-chloro-4-imidazol-1-ylquinolin-2-yl)-2-ethoxybenzoic acid
CID 162750155
3-ethyl-4-imidazol-1-ylbenzoic acid
CID 84681695
5-(7-chloro-4-imidazol-1-ylquinolin-2-yl)-2-(2-hydroxyethoxy)benzoic acid
CID 162750219
N-(2-imidazol-1-ylphenyl)-3,4,5-trimethoxybenzamide
CID 12911567
4-(7-chloro-4-imidazol-1-ylquinolin-2-yl)thiophene-2-carboxylic acid
CID 162750674
3-(8-methoxyquinolin-5-yl)benzoic acid
CID 82039973
sodium 4-(benzylamino)-2-imidazol-1-ylquinazoline-6-carboxylic acid
CID 19392337
3-pyridin-3-ylbenzoic acid
CID 2795575
3-(6-carbamoyl-2-pyridinyl)benzoic acid
CID 102340613

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid?
The IUPAC name of 3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid (CID 162750917) is 3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid.
What is the SMILES notation for 3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid?
The canonical SMILES for 3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid is COc1c(Br)ccc2c(-n3ccnc3)cc(-c3cccc(C(=O)O)c3)nc12.
What is the InChIKey of 3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid?
The InChIKey is JNUOUOBXOIQYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O3/c1-27-19-15(21)6-5-14-17(24-8-7-22-11-24)10-16(23-18(14)19)12-3-2-4-13(9-12)20(25)26/h2-11H,1H3,(H,25,26).
What are the key properties of 3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid?
3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid has a molecular weight of 424.25 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-4-imidazol-1-yl-8-methoxyquinolin-2-yl)benzoic acid is sourced from PubChem (CID 162750917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).