6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile

C24H19N3O3 — CID 22466740

IUPAC6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(Oc4ccccc4)c3)c2cc1OC
InChIInChI=1S/C24H19N3O3/c1-28-22-12-20-21(13-23(22)29-2)26-15-16(14-25)24(20)27-17-7-6-10-19(11-17)30-18-8-4-3-5-9-18/h3-13,15H,1-2H3,(H,26,27)
InChIKeyVVHLRJCWFVPVSW-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.66
Rot. Bonds6

About 6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile

6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile (PubChem CID 22466740) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile
PubChem CID22466740
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(Oc4ccccc4)c3)c2cc1OC
InChIInChI=1S/C24H19N3O3/c1-28-22-12-20-21(13-23(22)29-2)26-15-16(14-25)24(20)27-17-7-6-10-19(11-17)30-18-8-4-3-5-9-18/h3-13,15H,1-2H3,(H,26,27)
InChIKeyVVHLRJCWFVPVSW-UHFFFAOYSA-N
XLogP5.66
TPSA76.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile?
The IUPAC name of 6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile (CID 22466740) is 6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3cccc(Oc4ccccc4)c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile?
The InChIKey is VVHLRJCWFVPVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-28-22-12-20-21(13-23(22)29-2)26-15-16(14-25)24(20)27-17-7-6-10-19(11-17)30-18-8-4-3-5-9-18/h3-13,15H,1-2H3,(H,26,27).
What are the key properties of 6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile?
6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile has a molecular weight of 397.43 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(3-phenoxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 22466740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).