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

C25H16Cl2F2N2O3 — CID 23647526

IUPAC2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3c(F)cccc3F)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H16Cl2F2N2O3/c26-15-3-1-4-16(27)22(15)24(32)31-21(25(33)34)12-13-7-9-19-14(11-13)8-10-20(30-19)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)
InChIKeyJFYFASKMSZLLPS-UHFFFAOYSA-N
MW501.32 g/mol
LogP5.91
Rot. Bonds6

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

2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid (PubChem CID 23647526) has the molecular formula C25H16Cl2F2N2O3 and a molecular weight of 501.32 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid
PubChem CID23647526
Molecular FormulaC25H16Cl2F2N2O3
Molecular Weight501.32 g/mol
Exact Mass500.05
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3c(F)cccc3F)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H16Cl2F2N2O3/c26-15-3-1-4-16(27)22(15)24(32)31-21(25(33)34)12-13-7-9-19-14(11-13)8-10-20(30-19)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)
InChIKeyJFYFASKMSZLLPS-UHFFFAOYSA-N
XLogP5.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.32
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]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 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid (CID 23647526) is 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid is O=C(NC(Cc1ccc2nc(-c3c(F)cccc3F)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid?
The InChIKey is JFYFASKMSZLLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F2N2O3/c26-15-3-1-4-16(27)22(15)24(32)31-21(25(33)34)12-13-7-9-19-14(11-13)8-10-20(30-19)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34).
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid?
2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid has a molecular weight of 501.32 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid is sourced from PubChem (CID 23647526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).