3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C25H17BrCl2N2O3 — CID 23647530

IUPAC3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3ccccc3Br)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H17BrCl2N2O3/c26-17-5-2-1-4-16(17)21-11-9-15-12-14(8-10-20(15)29-21)13-22(25(32)33)30-24(31)23-18(27)6-3-7-19(23)28/h1-12,22H,13H2,(H,30,31)(H,32,33)
InChIKeyLNDFVVBHHOCIJG-UHFFFAOYSA-N
MW544.23 g/mol
LogP6.40
Rot. Bonds6

About 3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 23647530) has the molecular formula C25H17BrCl2N2O3 and a molecular weight of 544.23 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID23647530
Molecular FormulaC25H17BrCl2N2O3
Molecular Weight544.23 g/mol
Exact Mass541.98
IUPAC Name3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3ccccc3Br)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H17BrCl2N2O3/c26-17-5-2-1-4-16(17)21-11-9-15-12-14(8-10-20(15)29-21)13-22(25(32)33)30-24(31)23-18(27)6-3-7-19(23)28/h1-12,22H,13H2,(H,30,31)(H,32,33)
InChIKeyLNDFVVBHHOCIJG-UHFFFAOYSA-N
XLogP6.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.23
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 23647530) is 3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C(NC(Cc1ccc2nc(-c3ccccc3Br)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is LNDFVVBHHOCIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrCl2N2O3/c26-17-5-2-1-4-16(17)21-11-9-15-12-14(8-10-20(15)29-21)13-22(25(32)33)30-24(31)23-18(27)6-3-7-19(23)28/h1-12,22H,13H2,(H,30,31)(H,32,33).
What are the key properties of 3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 544.23 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 23647530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).