ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate

C18H13ClF2N2O2 — CID 22425307

IUPACethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(Nc2ccc(F)c(F)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C18H13ClF2N2O2/c1-2-25-18(24)17-9-16(12-7-10(19)3-6-15(12)23-17)22-11-4-5-13(20)14(21)8-11/h3-9H,2H2,1H3,(H,22,23)
InChIKeyMUPRYDVYAQXIRB-UHFFFAOYSA-N
MW362.76 g/mol
LogP5.09
Rot. Bonds4

About ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate

ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate (PubChem CID 22425307) has the molecular formula C18H13ClF2N2O2 and a molecular weight of 362.76 g/mol. Its IUPAC name is ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate
PubChem CID22425307
Molecular FormulaC18H13ClF2N2O2
Molecular Weight362.76 g/mol
Exact Mass362.06
IUPAC Nameethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(Nc2ccc(F)c(F)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C18H13ClF2N2O2/c1-2-25-18(24)17-9-16(12-7-10(19)3-6-15(12)23-17)22-11-4-5-13(20)14(21)8-11/h3-9H,2H2,1H3,(H,22,23)
InChIKeyMUPRYDVYAQXIRB-UHFFFAOYSA-N
XLogP5.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.76
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-chloro-4-(3-chloroanilino)quinoline-2-carboxylate
CID 46507263
ethyl 4-(4-chloroanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2919127
ethyl 6-chloro-4-phenylquinoline-2-carboxylate
CID 53355070
ethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-6-chloroquinoline-2-carboxylate
CID 22425199
methyl 4-[(6-chloro-2-methylquinolin-4-yl)amino]benzoate
CID 696493
ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate
CID 2736409
ethyl 4-fluoroquinoline-2-carboxylate
CID 125473134
ethyl 3-(3,4-difluoroanilino)quinoxaline-2-carboxylate
CID 50764897
ethyl 2-(4-chloro-3-fluoroanilino)-1,3-oxazole-4-carboxylate
CID 113377178
2-ethoxycarbonyl-6-fluoroquinolin-4-olate
CID 51421181
2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate
CID 175839790
ethyl 6-chloro-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]quinoline-2-carboxylate
CID 53043313

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate (CID 22425307) is ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate is CCOC(=O)c1cc(Nc2ccc(F)c(F)c2)c2cc(Cl)ccc2n1.
What is the InChIKey of ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate?
The InChIKey is MUPRYDVYAQXIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O2/c1-2-25-18(24)17-9-16(12-7-10(19)3-6-15(12)23-17)22-11-4-5-13(20)14(21)8-11/h3-9H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate?
ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate has a molecular weight of 362.76 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate is sourced from PubChem (CID 22425307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).