(6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate

C17H12FNO3 — CID 54218716

IUPAC(6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate
SMILESCn1cc(OC(=O)c2ccccc2)c(=O)c2cc(F)ccc21
InChIInChI=1S/C17H12FNO3/c1-19-10-15(22-17(21)11-5-3-2-4-6-11)16(20)13-9-12(18)7-8-14(13)19/h2-10H,1H3
InChIKeyQBAHPLIGFFPDCC-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.90
Rot. Bonds2

About (6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate

(6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate (PubChem CID 54218716) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is (6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate.

Molecular Properties

Compound Name(6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate
PubChem CID54218716
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Name(6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate
SMILESCn1cc(OC(=O)c2ccccc2)c(=O)c2cc(F)ccc21
InChIInChI=1S/C17H12FNO3/c1-19-10-15(22-17(21)11-5-3-2-4-6-11)16(20)13-9-12(18)7-8-14(13)19/h2-10H,1H3
InChIKeyQBAHPLIGFFPDCC-UHFFFAOYSA-N
XLogP2.90
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Oxo-2-phenylethyl 2-[(2-fluorophenyl)amino]benzoate
CID 2725405
2-Oxo-2-phenylethyl 2-(methylamino)benzoate
CID 584201
2-{[2-Oxo-cyclohex-(Z)-ylidenemethyl]-amino}-benzoic acid ethyl ester
CID 920396
Ethyl 2-[(3-oxo-3-phenyl-1-propen-1-yl)amino]benzoate
CID 2291143
[4-(4-Fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate
CID 2450215
Methyl 2-(1-methyl-4-oxo-1,4-dihydro-3-quinolinyl)benzenecarboxylate
CID 1482374
2-(4-Fluorophenyl)-2-oxoethyl 2-(methylamino)benzoate
CID 902750
4(1H)-Quinolinone, 3-methoxy-1-methyl-
CID 605012
[2-(4-Fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2642133
4-[(4-Oxoquinolin-1-yl)methyl]benzoic acid
CID 61649735
Methyl 4-[(4-oxoquinolin-1-yl)methyl]benzoate
CID 122188096
Methyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate
CID 122188098

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate?
The IUPAC name of (6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate (CID 54218716) is (6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate.
What is the SMILES notation for (6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate?
The canonical SMILES for (6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate is Cn1cc(OC(=O)c2ccccc2)c(=O)c2cc(F)ccc21.
What is the InChIKey of (6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate?
The InChIKey is QBAHPLIGFFPDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3/c1-19-10-15(22-17(21)11-5-3-2-4-6-11)16(20)13-9-12(18)7-8-14(13)19/h2-10H,1H3.
What are the key properties of (6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate?
(6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate has a molecular weight of 297.29 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate is sourced from PubChem (CID 54218716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).