3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid

C25H20N2O3 — CID 118174952

IUPAC3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C25H20N2O3/c1-15-12-18(25(29)30)13-16(2)23(15)27-24(28)20-14-22(17-8-4-3-5-9-17)26-21-11-7-6-10-19(20)21/h3-14H,1-2H3,(H,27,28)(H,29,30)
InChIKeyXFVKGKJMJRFZIM-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.47
Rot. Bonds4

About 3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid

3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid (PubChem CID 118174952) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid
PubChem CID118174952
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C25H20N2O3/c1-15-12-18(25(29)30)13-16(2)23(15)27-24(28)20-14-22(17-8-4-3-5-9-17)26-21-11-7-6-10-19(20)21/h3-14H,1-2H3,(H,27,28)(H,29,30)
InChIKeyXFVKGKJMJRFZIM-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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Related Compounds

Cinchophen
CID 8593
Brequinar
CID 57030
Imazaquin
CID 54739
Bicinchoninic acid
CID 71068
Neocinchophen
CID 68089
Pf-05105679
CID 60195662
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
Tetrophan
CID 120171
Brequinar Analog
CID 1543
2,6-Dimethylquinoline-3-carboxylic acid
CID 3159812
3-Methyl-2-phenylquinoline-4-carboxylic acid
CID 673710
6-Methyl-2-phenylquinoline-4-carboxylic acid
CID 698707

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid (CID 118174952) is 3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid is Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid?
The InChIKey is XFVKGKJMJRFZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-15-12-18(25(29)30)13-16(2)23(15)27-24(28)20-14-22(17-8-4-3-5-9-17)26-21-11-7-6-10-19(20)21/h3-14H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid?
3,5-dimethyl-4-[(2-phenylquinoline-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 3,5-dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 118174952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).