[2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate

C18H12F2N2O3 — CID 2466704

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H12F2N2O3/c19-13-7-6-12(9-14(13)20)21-17(23)10-25-18(24)16-8-5-11-3-1-2-4-15(11)22-16/h1-9H,10H2,(H,21,23)
InChIKeyYSVVPFOSOJIRMJ-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.31
Rot. Bonds4

About [2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate

[2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 2466704) has the molecular formula C18H12F2N2O3 and a molecular weight of 342.30 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
PubChem CID2466704
Molecular FormulaC18H12F2N2O3
Molecular Weight342.30 g/mol
Exact Mass342.08
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H12F2N2O3/c19-13-7-6-12(9-14(13)20)21-17(23)10-25-18(24)16-8-5-11-3-1-2-4-15(11)22-16/h1-9H,10H2,(H,21,23)
InChIKeyYSVVPFOSOJIRMJ-UHFFFAOYSA-N
XLogP3.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2428739
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 4226974
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 2388111
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] quinoline-2-carboxylate
CID 3355066
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2391802
[2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 7812667
[2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825006
[2-oxo-2-(pentan-3-ylamino)ethyl] quinoline-2-carboxylate
CID 2693091
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7203949
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 4010843
[2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599852
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 3481111

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate (CID 2466704) is [2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate is O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is YSVVPFOSOJIRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O3/c19-13-7-6-12(9-14(13)20)21-17(23)10-25-18(24)16-8-5-11-3-1-2-4-15(11)22-16/h1-9H,10H2,(H,21,23).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate?
[2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 342.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 2466704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).