2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid

C25H18ClFN2O3 — CID 76599342

IUPAC2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid
SMILESCC(NC(=O)c1ccccc1C(=O)O)c1cc2cccc(Cl)c2nc1-c1ccccc1F
InChIInChI=1S/C25H18ClFN2O3/c1-14(28-24(30)16-8-2-3-9-17(16)25(31)32)19-13-15-7-6-11-20(26)22(15)29-23(19)18-10-4-5-12-21(18)27/h2-14H,1H3,(H,28,30)(H,31,32)
InChIKeyOQROTVHUFSXYRP-UHFFFAOYSA-N
MW448.88 g/mol
LogP5.88
Rot. Bonds5

About 2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid

2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid (PubChem CID 76599342) has the molecular formula C25H18ClFN2O3 and a molecular weight of 448.88 g/mol. Its IUPAC name is 2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid
PubChem CID76599342
Molecular FormulaC25H18ClFN2O3
Molecular Weight448.88 g/mol
Exact Mass448.10
IUPAC Name2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid
SMILESCC(NC(=O)c1ccccc1C(=O)O)c1cc2cccc(Cl)c2nc1-c1ccccc1F
InChIInChI=1S/C25H18ClFN2O3/c1-14(28-24(30)16-8-2-3-9-17(16)25(31)32)19-13-15-7-6-11-20(26)22(15)29-23(19)18-10-4-5-12-21(18)27/h2-14H,1H3,(H,28,30)(H,31,32)
InChIKeyOQROTVHUFSXYRP-UHFFFAOYSA-N
XLogP5.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
2-[1-(4-chlorophenyl)ethylcarbamoyl]benzoic acid
CID 43399735
N-[1-(2-fluorophenyl)ethyl]-2,3-dihydroxybenzamide
CID 114344109
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-fluorobenzamide
CID 8782133
N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-hydroxybenzamide
CID 115298970
2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 81453332
2-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 141335108
N-[1-(2-chlorophenyl)ethyl]-2-fluoro-6-hydroxybenzamide
CID 104916492
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide
CID 51150883
2-chloro-N-(1-naphthalen-2-ylethyl)benzamide
CID 2950656
2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid
CID 81369000
1-[8-chloro-2-[methyl(pyridin-2-yl)amino]quinolin-3-yl]ethylcarbamic acid
CID 66822641

Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid (CID 76599342) is 2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid is CC(NC(=O)c1ccccc1C(=O)O)c1cc2cccc(Cl)c2nc1-c1ccccc1F.
What is the InChIKey of 2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid?
The InChIKey is OQROTVHUFSXYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O3/c1-14(28-24(30)16-8-2-3-9-17(16)25(31)32)19-13-15-7-6-11-20(26)22(15)29-23(19)18-10-4-5-12-21(18)27/h2-14H,1H3,(H,28,30)(H,31,32).
What are the key properties of 2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid?
2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid has a molecular weight of 448.88 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 76599342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).