6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid

C18H14BrNO3 — CID 1018911

IUPAC6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid
SMILESCOc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)cc1
InChIInChI=1S/C18H14BrNO3/c1-10-16(18(21)22)14-9-12(19)5-8-15(14)20-17(10)11-3-6-13(23-2)7-4-11/h3-9H,1-2H3,(H,21,22)
InChIKeyOIEVJPVQKZGMIA-UHFFFAOYSA-N
MW372.22 g/mol
LogP4.68
Rot. Bonds3

About 6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid

6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid (PubChem CID 1018911) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid
PubChem CID1018911
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid
SMILESCOc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)cc1
InChIInChI=1S/C18H14BrNO3/c1-10-16(18(21)22)14-9-12(19)5-8-15(14)20-17(10)11-3-6-13(23-2)7-4-11/h3-9H,1-2H3,(H,21,22)
InChIKeyOIEVJPVQKZGMIA-UHFFFAOYSA-N
XLogP4.68
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid (CID 1018911) is 6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid is COc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)cc1.
What is the InChIKey of 6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid?
The InChIKey is OIEVJPVQKZGMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-10-16(18(21)22)14-9-12(19)5-8-15(14)20-17(10)11-3-6-13(23-2)7-4-11/h3-9H,1-2H3,(H,21,22).
What are the key properties of 6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid?
6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid has a molecular weight of 372.22 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 1018911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).