3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile

C19H12N2O3 — CID 45490279

IUPAC3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile
SMILESCOc1ccc(C(=O)c2c(C)oc3cc(C#N)c(C#N)cc23)cc1
InChIInChI=1S/C19H12N2O3/c1-11-18(19(22)12-3-5-15(23-2)6-4-12)16-7-13(9-20)14(10-21)8-17(16)24-11/h3-8H,1-2H3
InChIKeyYDIMKYBWLSBRCK-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.72
Rot. Bonds3

About 3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile

3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile (PubChem CID 45490279) has the molecular formula C19H12N2O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile.

Molecular Properties

Compound Name3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile
PubChem CID45490279
Molecular FormulaC19H12N2O3
Molecular Weight316.32 g/mol
Exact Mass316.08
IUPAC Name3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile
SMILESCOc1ccc(C(=O)c2c(C)oc3cc(C#N)c(C#N)cc23)cc1
InChIInChI=1S/C19H12N2O3/c1-11-18(19(22)12-3-5-15(23-2)6-4-12)16-7-13(9-20)14(10-21)8-17(16)24-11/h3-8H,1-2H3
InChIKeyYDIMKYBWLSBRCK-UHFFFAOYSA-N
XLogP3.72
TPSA87.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile?
The IUPAC name of 3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile (CID 45490279) is 3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile.
What is the SMILES notation for 3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile?
The canonical SMILES for 3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile is COc1ccc(C(=O)c2c(C)oc3cc(C#N)c(C#N)cc23)cc1.
What is the InChIKey of 3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile?
The InChIKey is YDIMKYBWLSBRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O3/c1-11-18(19(22)12-3-5-15(23-2)6-4-12)16-7-13(9-20)14(10-21)8-17(16)24-11/h3-8H,1-2H3.
What are the key properties of 3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile?
3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile has a molecular weight of 316.32 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybenzoyl)-2-methyl-1-benzofuran-5,6-dicarbonitrile is sourced from PubChem (CID 45490279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).