4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid

C25H19FN2O3 — CID 118948257

IUPAC4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1ccc2nc(-c3ccccc3)c(C)c(C(=O)Nc3ccc(C(=O)O)cc3F)c2c1
InChIInChI=1S/C25H19FN2O3/c1-14-8-10-20-18(12-14)22(15(2)23(27-20)16-6-4-3-5-7-16)24(29)28-21-11-9-17(25(30)31)13-19(21)26/h3-13H,1-2H3,(H,28,29)(H,30,31)
InChIKeyHXOZCJIGQUAAIF-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.61
Rot. Bonds4

About 4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid

4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 118948257) has the molecular formula C25H19FN2O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is 4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID118948257
Molecular FormulaC25H19FN2O3
Molecular Weight414.44 g/mol
Exact Mass414.14
IUPAC Name4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1ccc2nc(-c3ccccc3)c(C)c(C(=O)Nc3ccc(C(=O)O)cc3F)c2c1
InChIInChI=1S/C25H19FN2O3/c1-14-8-10-20-18(12-14)22(15(2)23(27-20)16-6-4-3-5-7-16)24(29)28-21-11-9-17(25(30)31)13-19(21)26/h3-13H,1-2H3,(H,28,29)(H,30,31)
InChIKeyHXOZCJIGQUAAIF-UHFFFAOYSA-N
XLogP5.61
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Cinchophen
CID 8593
Brequinar
CID 57030
Bicinchoninic acid
CID 71068
Pf-05105679
CID 60195662
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
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
2-([1,1'-Biphenyl]-4-yl)quinoline-4-carboxylic Acid
CID 2063288
2-(Naphthalen-1-yl)quinoline-4-carboxylic acid
CID 230606
2-(4-Cyclohexylphenyl)quinoline-4-carboxylic acid
CID 1830299

Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (CID 118948257) is 4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is Cc1ccc2nc(-c3ccccc3)c(C)c(C(=O)Nc3ccc(C(=O)O)cc3F)c2c1.
What is the InChIKey of 4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is HXOZCJIGQUAAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3/c1-14-8-10-20-18(12-14)22(15(2)23(27-20)16-6-4-3-5-7-16)24(29)28-21-11-9-17(25(30)31)13-19(21)26/h3-13H,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid has a molecular weight of 414.44 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-dimethyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 118948257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).