6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile

C21H20N2O6 — CID 5330478

IUPAC6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Oc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIInChI=1S/C21H20N2O6/c1-24-16-8-14-15(9-17(16)25-2)23-11-12(10-22)20(14)29-13-6-18(26-3)21(28-5)19(7-13)27-4/h6-9,11H,1-5H3
InChIKeyGPJZGTQSMAWDIN-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.94
Rot. Bonds7

About 6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile

6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile (PubChem CID 5330478) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile
PubChem CID5330478
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Oc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIInChI=1S/C21H20N2O6/c1-24-16-8-14-15(9-17(16)25-2)23-11-12(10-22)20(14)29-13-6-18(26-3)21(28-5)19(7-13)27-4/h6-9,11H,1-5H3
InChIKeyGPJZGTQSMAWDIN-UHFFFAOYSA-N
XLogP3.94
TPSA92.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile?
The IUPAC name of 6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile (CID 5330478) is 6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Oc3cc(OC)c(OC)c(OC)c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile?
The InChIKey is GPJZGTQSMAWDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-24-16-8-14-15(9-17(16)25-2)23-11-12(10-22)20(14)29-13-6-18(26-3)21(28-5)19(7-13)27-4/h6-9,11H,1-5H3.
What are the key properties of 6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile?
6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile has a molecular weight of 396.40 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(3,4,5-trimethoxyphenoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 5330478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).