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

C25H18Cl2N2O3 — CID 23647536

IUPAC2-benzamido-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1ccccc1
InChIInChI=1S/C25H18Cl2N2O3/c26-18-7-4-8-19(27)23(18)21-12-10-17-13-15(9-11-20(17)28-21)14-22(25(31)32)29-24(30)16-5-2-1-3-6-16/h1-13,22H,14H2,(H,29,30)(H,31,32)
InChIKeyTYCBCXLVOZIZMM-UHFFFAOYSA-N
MW465.34 g/mol
LogP5.63
Rot. Bonds6

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

2-benzamido-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid (PubChem CID 23647536) has the molecular formula C25H18Cl2N2O3 and a molecular weight of 465.34 g/mol. Its IUPAC name is 2-benzamido-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-benzamido-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
PubChem CID23647536
Molecular FormulaC25H18Cl2N2O3
Molecular Weight465.34 g/mol
Exact Mass464.07
IUPAC Name2-benzamido-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1ccccc1
InChIInChI=1S/C25H18Cl2N2O3/c26-18-7-4-8-19(27)23(18)21-12-10-17-13-15(9-11-20(17)28-21)14-22(25(31)32)29-24(30)16-5-2-1-3-6-16/h1-13,22H,14H2,(H,29,30)(H,31,32)
InChIKeyTYCBCXLVOZIZMM-UHFFFAOYSA-N
XLogP5.63
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The IUPAC name of 2-benzamido-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid (CID 23647536) is 2-benzamido-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid.
What is the SMILES notation for 2-benzamido-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The canonical SMILES for 2-benzamido-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid is O=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The InChIKey is TYCBCXLVOZIZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O3/c26-18-7-4-8-19(27)23(18)21-12-10-17-13-15(9-11-20(17)28-21)14-22(25(31)32)29-24(30)16-5-2-1-3-6-16/h1-13,22H,14H2,(H,29,30)(H,31,32).
What are the key properties of 2-benzamido-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
2-benzamido-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid has a molecular weight of 465.34 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid is sourced from PubChem (CID 23647536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).