5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile

C17H17NO4 — CID 10402470

IUPAC5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2ccc(OC)c(OC)c2OC)c(C#N)c1
InChIInChI=1S/C17H17NO4/c1-19-12-5-6-13(11(9-12)10-18)14-7-8-15(20-2)17(22-4)16(14)21-3/h5-9H,1-4H3
InChIKeyGVDLHOZBGFAALZ-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.26
Rot. Bonds5

About 5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile

5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile (PubChem CID 10402470) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile.

Molecular Properties

Compound Name5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile
PubChem CID10402470
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2ccc(OC)c(OC)c2OC)c(C#N)c1
InChIInChI=1S/C17H17NO4/c1-19-12-5-6-13(11(9-12)10-18)14-7-8-15(20-2)17(22-4)16(14)21-3/h5-9H,1-4H3
InChIKeyGVDLHOZBGFAALZ-UHFFFAOYSA-N
XLogP3.26
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile?
The IUPAC name of 5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile (CID 10402470) is 5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile.
What is the SMILES notation for 5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile?
The canonical SMILES for 5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile is COc1ccc(-c2ccc(OC)c(OC)c2OC)c(C#N)c1.
What is the InChIKey of 5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile?
The InChIKey is GVDLHOZBGFAALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-19-12-5-6-13(11(9-12)10-18)14-7-8-15(20-2)17(22-4)16(14)21-3/h5-9H,1-4H3.
What are the key properties of 5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile?
5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile has a molecular weight of 299.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2,3,4-trimethoxyphenyl)benzonitrile is sourced from PubChem (CID 10402470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).