4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid

C26H21FN2O3 — CID 118948251

IUPAC4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCCc1ccc2nc(-c3ccccc3)c(C)c(C(=O)Nc3ccc(C(=O)O)cc3F)c2c1
InChIInChI=1S/C26H21FN2O3/c1-3-16-9-11-21-19(13-16)23(15(2)24(28-21)17-7-5-4-6-8-17)25(30)29-22-12-10-18(26(31)32)14-20(22)27/h4-14H,3H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyYMCWILGCYDNZIO-UHFFFAOYSA-N
MW428.46 g/mol
LogP5.86
Rot. Bonds5

About 4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid

4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 118948251) has the molecular formula C26H21FN2O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID118948251
Molecular FormulaC26H21FN2O3
Molecular Weight428.46 g/mol
Exact Mass428.15
IUPAC Name4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCCc1ccc2nc(-c3ccccc3)c(C)c(C(=O)Nc3ccc(C(=O)O)cc3F)c2c1
InChIInChI=1S/C26H21FN2O3/c1-3-16-9-11-21-19(13-16)23(15(2)24(28-21)17-7-5-4-6-8-17)25(30)29-22-12-10-18(26(31)32)14-20(22)27/h4-14H,3H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyYMCWILGCYDNZIO-UHFFFAOYSA-N
XLogP5.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (CID 118948251) is 4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is CCc1ccc2nc(-c3ccccc3)c(C)c(C(=O)Nc3ccc(C(=O)O)cc3F)c2c1.
What is the InChIKey of 4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is YMCWILGCYDNZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3/c1-3-16-9-11-21-19(13-16)23(15(2)24(28-21)17-7-5-4-6-8-17)25(30)29-22-12-10-18(26(31)32)14-20(22)27/h4-14H,3H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid has a molecular weight of 428.46 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 118948251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).