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

C25H16Cl3FN2O3 — CID 10436625

IUPAC3-[2-(2-chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3c(F)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H16Cl3FN2O3/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)
InChIKeyNCJROBQUOMPQFE-UHFFFAOYSA-N
MW517.77 g/mol
LogP6.43
Rot. Bonds6

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

3-[2-(2-chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 10436625) has the molecular formula C25H16Cl3FN2O3 and a molecular weight of 517.77 g/mol. Its IUPAC name is 3-[2-(2-chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID10436625
Molecular FormulaC25H16Cl3FN2O3
Molecular Weight517.77 g/mol
Exact Mass516.02
IUPAC Name3-[2-(2-chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3c(F)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H16Cl3FN2O3/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)
InChIKeyNCJROBQUOMPQFE-UHFFFAOYSA-N
XLogP6.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.77
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[2-(2-chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 10436625) is 3-[2-(2-chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(2-chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[2-(2-chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C(NC(Cc1ccc2nc(-c3c(F)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[2-(2-chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is NCJROBQUOMPQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3FN2O3/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 3-[2-(2-chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
3-[2-(2-chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 517.77 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 10436625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).