3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile

C20H21NO3 — CID 7757330

IUPAC3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)c1cc(C)c(C)c(C)c1C
InChIInChI=1S/C20H21NO3/c1-12-8-17(15(4)14(3)13(12)2)18(22)11-24-19-7-6-16(10-21)9-20(19)23-5/h6-9H,11H2,1-5H3
InChIKeyVPMXQGNZJGRRGF-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.06
Rot. Bonds5

About 3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile

3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile (PubChem CID 7757330) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
PubChem CID7757330
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)c1cc(C)c(C)c(C)c1C
InChIInChI=1S/C20H21NO3/c1-12-8-17(15(4)14(3)13(12)2)18(22)11-24-19-7-6-16(10-21)9-20(19)23-5/h6-9H,11H2,1-5H3
InChIKeyVPMXQGNZJGRRGF-UHFFFAOYSA-N
XLogP4.06
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
CID 7818595
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104
3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile
CID 7757521
3-methoxy-4-(2-oxopentoxy)benzonitrile
CID 62042091
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
3-methoxy-4-(2-methylprop-2-enoxy)benzonitrile
CID 2972917
2-(4-cyano-2-methoxyphenoxy)-N-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 2976145
4-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 7757289
N-carbamoyl-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 2492394
4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile
CID 7627302
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760397
3-methoxy-4-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethoxy]benzonitrile
CID 7757263

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile (CID 7757330) is 3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile is COc1cc(C#N)ccc1OCC(=O)c1cc(C)c(C)c(C)c1C.
What is the InChIKey of 3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile?
The InChIKey is VPMXQGNZJGRRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-12-8-17(15(4)14(3)13(12)2)18(22)11-24-19-7-6-16(10-21)9-20(19)23-5/h6-9H,11H2,1-5H3.
What are the key properties of 3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile?
3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile has a molecular weight of 323.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile is sourced from PubChem (CID 7757330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).