6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid

C19H16BrNO5 — CID 998076

IUPAC6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)cc(OC)c1OC
InChIInChI=1S/C19H16BrNO5/c1-24-16-6-10(7-17(25-2)18(16)26-3)15-9-13(19(22)23)12-8-11(20)4-5-14(12)21-15/h4-9H,1-3H3,(H,22,23)
InChIKeyLDZWGFSPNFMECV-UHFFFAOYSA-N
MW418.24 g/mol
LogP4.39
Rot. Bonds5

About 6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid

6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid (PubChem CID 998076) has the molecular formula C19H16BrNO5 and a molecular weight of 418.24 g/mol. Its IUPAC name is 6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
PubChem CID998076
Molecular FormulaC19H16BrNO5
Molecular Weight418.24 g/mol
Exact Mass417.02
IUPAC Name6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)cc(OC)c1OC
InChIInChI=1S/C19H16BrNO5/c1-24-16-6-10(7-17(25-2)18(16)26-3)15-9-13(19(22)23)12-8-11(20)4-5-14(12)21-15/h4-9H,1-3H3,(H,22,23)
InChIKeyLDZWGFSPNFMECV-UHFFFAOYSA-N
XLogP4.39
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid (CID 998076) is 6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid is COc1cc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)cc(OC)c1OC.
What is the InChIKey of 6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid?
The InChIKey is LDZWGFSPNFMECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO5/c1-24-16-6-10(7-17(25-2)18(16)26-3)15-9-13(19(22)23)12-8-11(20)4-5-14(12)21-15/h4-9H,1-3H3,(H,22,23).
What are the key properties of 6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid?
6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid has a molecular weight of 418.24 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 998076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).