3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid

C25H20N2O3 — CID 2220775

IUPAC3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid
SMILESCc1ccc(C)c(-c2cc(C(=O)Nc3cccc(C(=O)O)c3)c3ccccc3n2)c1
InChIInChI=1S/C25H20N2O3/c1-15-10-11-16(2)20(12-15)23-14-21(19-8-3-4-9-22(19)27-23)24(28)26-18-7-5-6-17(13-18)25(29)30/h3-14H,1-2H3,(H,26,28)(H,29,30)
InChIKeyJLFBJGVCTHLZTI-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.47
Rot. Bonds4

About 3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid

3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid (PubChem CID 2220775) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid
PubChem CID2220775
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid
SMILESCc1ccc(C)c(-c2cc(C(=O)Nc3cccc(C(=O)O)c3)c3ccccc3n2)c1
InChIInChI=1S/C25H20N2O3/c1-15-10-11-16(2)20(12-15)23-14-21(19-8-3-4-9-22(19)27-23)24(28)26-18-7-5-6-17(13-18)25(29)30/h3-14H,1-2H3,(H,26,28)(H,29,30)
InChIKeyJLFBJGVCTHLZTI-UHFFFAOYSA-N
XLogP5.47
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid (CID 2220775) is 3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid is Cc1ccc(C)c(-c2cc(C(=O)Nc3cccc(C(=O)O)c3)c3ccccc3n2)c1.
What is the InChIKey of 3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid?
The InChIKey is JLFBJGVCTHLZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-15-10-11-16(2)20(12-15)23-14-21(19-8-3-4-9-22(19)27-23)24(28)26-18-7-5-6-17(13-18)25(29)30/h3-14H,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid?
3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid has a molecular weight of 396.45 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2220775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).