[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate

C18H12ClFN2O3 — CID 2391802

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H12ClFN2O3/c19-13-9-12(20)6-8-15(13)22-17(23)10-25-18(24)16-7-5-11-3-1-2-4-14(11)21-16/h1-9H,10H2,(H,22,23)
InChIKeyURRQZSVMHIRUNQ-UHFFFAOYSA-N
MW358.76 g/mol
LogP3.82
Rot. Bonds4

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 2391802) has the molecular formula C18H12ClFN2O3 and a molecular weight of 358.76 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
PubChem CID2391802
Molecular FormulaC18H12ClFN2O3
Molecular Weight358.76 g/mol
Exact Mass358.05
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H12ClFN2O3/c19-13-9-12(20)6-8-15(13)22-17(23)10-25-18(24)16-7-5-11-3-1-2-4-14(11)21-16/h1-9H,10H2,(H,22,23)
InChIKeyURRQZSVMHIRUNQ-UHFFFAOYSA-N
XLogP3.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 53.82
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-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 7891604
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 4010843
[2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2466704
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 2715388
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536301
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2578802
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 3919507
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926732

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate (CID 2391802) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate is O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is URRQZSVMHIRUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O3/c19-13-9-12(20)6-8-15(13)22-17(23)10-25-18(24)16-7-5-11-3-1-2-4-14(11)21-16/h1-9H,10H2,(H,22,23).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 358.76 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 2391802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).