6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid

C19H16BrNO2 — CID 993994

IUPAC6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
SMILESCC(C)c1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C19H16BrNO2/c1-11(2)12-3-5-13(6-4-12)18-10-16(19(22)23)15-9-14(20)7-8-17(15)21-18/h3-11H,1-2H3,(H,22,23)
InChIKeyFAFVYBXTAZBAII-UHFFFAOYSA-N
MW370.25 g/mol
LogP5.49
Rot. Bonds3

About 6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid

6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid (PubChem CID 993994) has the molecular formula C19H16BrNO2 and a molecular weight of 370.25 g/mol. Its IUPAC name is 6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
PubChem CID993994
Molecular FormulaC19H16BrNO2
Molecular Weight370.25 g/mol
Exact Mass369.04
IUPAC Name6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
SMILESCC(C)c1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C19H16BrNO2/c1-11(2)12-3-5-13(6-4-12)18-10-16(19(22)23)15-9-14(20)7-8-17(15)21-18/h3-11H,1-2H3,(H,22,23)
InChIKeyFAFVYBXTAZBAII-UHFFFAOYSA-N
XLogP5.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.25
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid (CID 993994) is 6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid is CC(C)c1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of 6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid?
The InChIKey is FAFVYBXTAZBAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO2/c1-11(2)12-3-5-13(6-4-12)18-10-16(19(22)23)15-9-14(20)7-8-17(15)21-18/h3-11H,1-2H3,(H,22,23).
What are the key properties of 6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid?
6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid has a molecular weight of 370.25 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 993994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).