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

C25H16Cl3N3O5 — CID 23647528

IUPAC3-[2-(2-chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3[N+](=O)[O-])ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H16Cl3N3O5/c26-15-3-1-4-16(27)22(15)24(32)30-20(25(33)34)12-13-7-9-18-14(11-13)8-10-19(29-18)23-17(28)5-2-6-21(23)31(35)36/h1-11,20H,12H2,(H,30,32)(H,33,34)
InChIKeyXUNCUUFWEVOJJT-UHFFFAOYSA-N
MW544.78 g/mol
LogP6.20
Rot. Bonds7

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

3-[2-(2-chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 23647528) has the molecular formula C25H16Cl3N3O5 and a molecular weight of 544.78 g/mol. Its IUPAC name is 3-[2-(2-chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID23647528
Molecular FormulaC25H16Cl3N3O5
Molecular Weight544.78 g/mol
Exact Mass543.02
IUPAC Name3-[2-(2-chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3[N+](=O)[O-])ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H16Cl3N3O5/c26-15-3-1-4-16(27)22(15)24(32)30-20(25(33)34)12-13-7-9-18-14(11-13)8-10-19(29-18)23-17(28)5-2-6-21(23)31(35)36/h1-11,20H,12H2,(H,30,32)(H,33,34)
InChIKeyXUNCUUFWEVOJJT-UHFFFAOYSA-N
XLogP6.20
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[2-(2-chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 23647528) is 3-[2-(2-chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(2-chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[2-(2-chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3[N+](=O)[O-])ccc2c1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[2-(2-chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is XUNCUUFWEVOJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3N3O5/c26-15-3-1-4-16(27)22(15)24(32)30-20(25(33)34)12-13-7-9-18-14(11-13)8-10-19(29-18)23-17(28)5-2-6-21(23)31(35)36/h1-11,20H,12H2,(H,30,32)(H,33,34).
What are the key properties of 3-[2-(2-chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
3-[2-(2-chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 544.78 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 23647528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).