4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile

C20H17ClFN3O2 — CID 5328839

IUPAC4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCC
InChIInChI=1S/C20H17ClFN3O2/c1-3-26-18-8-14-17(9-19(18)27-4-2)24-11-12(10-23)20(14)25-13-5-6-16(22)15(21)7-13/h5-9,11H,3-4H2,1-2H3,(H,24,25)
InChIKeyVJTVBWNBERHDKM-UHFFFAOYSA-N
MW385.83 g/mol
LogP5.44
Rot. Bonds6

About 4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile

4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile (PubChem CID 5328839) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile
PubChem CID5328839
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.83 g/mol
Exact Mass385.10
IUPAC Name4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCC
InChIInChI=1S/C20H17ClFN3O2/c1-3-26-18-8-14-17(9-19(18)27-4-2)24-11-12(10-23)20(14)25-13-5-6-16(22)15(21)7-13/h5-9,11H,3-4H2,1-2H3,(H,24,25)
InChIKeyVJTVBWNBERHDKM-UHFFFAOYSA-N
XLogP5.44
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.83
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile (CID 5328839) is 4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile is CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCC.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile?
The InChIKey is VJTVBWNBERHDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c1-3-26-18-8-14-17(9-19(18)27-4-2)24-11-12(10-23)20(14)25-13-5-6-16(22)15(21)7-13/h5-9,11H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile?
4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile has a molecular weight of 385.83 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-6,7-diethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).