3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

C25H16Cl2F2N2O3 — CID 10391292

IUPAC3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C25H16Cl2F2N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)
InChIKeyBPKJUCLHGKCRLM-UHFFFAOYSA-N
MW501.32 g/mol
LogP5.91
Rot. Bonds6

About 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 10391292) has the molecular formula C25H16Cl2F2N2O3 and a molecular weight of 501.32 g/mol. Its IUPAC name is 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
PubChem CID10391292
Molecular FormulaC25H16Cl2F2N2O3
Molecular Weight501.32 g/mol
Exact Mass500.05
IUPAC Name3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C25H16Cl2F2N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)
InChIKeyBPKJUCLHGKCRLM-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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 10391292) is 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is O=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The InChIKey is BPKJUCLHGKCRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F2N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)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 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]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 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 10391292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).