[2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate

C25H19FN2O4 — CID 75401355

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate
SMILESO=C(COC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O)Nc1cccc(F)c1
InChIInChI=1S/C25H19FN2O4/c26-18-9-6-10-19(13-18)27-23(29)16-32-25(31)21-15-28(14-17-7-2-1-3-8-17)22-12-5-4-11-20(22)24(21)30/h1-13,15H,14,16H2,(H,27,29)
InChIKeyCWKCBAQGIKGILJ-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.98
Rot. Bonds6

About [2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate

[2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate (PubChem CID 75401355) has the molecular formula C25H19FN2O4 and a molecular weight of 430.44 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate
PubChem CID75401355
Molecular FormulaC25H19FN2O4
Molecular Weight430.44 g/mol
Exact Mass430.13
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate
SMILESO=C(COC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O)Nc1cccc(F)c1
InChIInChI=1S/C25H19FN2O4/c26-18-9-6-10-19(13-18)27-23(29)16-32-25(31)21-15-28(14-17-7-2-1-3-8-17)22-12-5-4-11-20(22)24(21)30/h1-13,15H,14,16H2,(H,27,29)
InChIKeyCWKCBAQGIKGILJ-UHFFFAOYSA-N
XLogP3.98
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587301
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
[2-(3-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825012
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
[2-(3-fluoroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515125
[2-(3-fluoroanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667788
[2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691652
(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate
CID 16681599
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859628
[2-(3-fluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8589788
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate (CID 75401355) is [2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate is O=C(COC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate?
The InChIKey is CWKCBAQGIKGILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O4/c26-18-9-6-10-19(13-18)27-23(29)16-32-25(31)21-15-28(14-17-7-2-1-3-8-17)22-12-5-4-11-20(22)24(21)30/h1-13,15H,14,16H2,(H,27,29).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate?
[2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate has a molecular weight of 430.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 1-benzyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 75401355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).