ethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-carboxylate

C18H13ClF2N2O2 — CID 17016660

IUPACethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1cc(F)cc(F)c1
InChIInChI=1S/C18H13ClF2N2O2/c1-2-25-18(24)15-9-22-16-4-3-10(19)5-14(16)17(15)23-13-7-11(20)6-12(21)8-13/h3-9H,2H2,1H3,(H,22,23)
InChIKeyCYRLBNKKQJLRRK-UHFFFAOYSA-N
MW362.76 g/mol
LogP5.09
Rot. Bonds4

About ethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-carboxylate

ethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-carboxylate (PubChem CID 17016660) has the molecular formula C18H13ClF2N2O2 and a molecular weight of 362.76 g/mol. Its IUPAC name is ethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-carboxylate
PubChem CID17016660
Molecular FormulaC18H13ClF2N2O2
Molecular Weight362.76 g/mol
Exact Mass362.06
IUPAC Nameethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1cc(F)cc(F)c1
InChIInChI=1S/C18H13ClF2N2O2/c1-2-25-18(24)15-9-22-16-4-3-10(19)5-14(16)17(15)23-13-7-11(20)6-12(21)8-13/h3-9H,2H2,1H3,(H,22,23)
InChIKeyCYRLBNKKQJLRRK-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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-carboxylate (CID 17016660) is ethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1cc(F)cc(F)c1.
What is the InChIKey of ethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-carboxylate?
The InChIKey is CYRLBNKKQJLRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O2/c1-2-25-18(24)15-9-22-16-4-3-10(19)5-14(16)17(15)23-13-7-11(20)6-12(21)8-13/h3-9H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-carboxylate?
ethyl 6-chloro-4-(3,5-difluoroanilino)quinoline-3-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-(3,5-difluoroanilino)quinoline-3-carboxylate is sourced from PubChem (CID 17016660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).