3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile

C18H17NO2 — CID 65470229

IUPAC3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile
SMILESCc1cc(C#N)cc(C)c1OCC(=O)Cc1ccccc1
InChIInChI=1S/C18H17NO2/c1-13-8-16(11-19)9-14(2)18(13)21-12-17(20)10-15-6-4-3-5-7-15/h3-9H,10,12H2,1-2H3
InChIKeyHVQWPLDOEQYXRB-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.37
Rot. Bonds5

About 3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile

3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile (PubChem CID 65470229) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile
PubChem CID65470229
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile
SMILESCc1cc(C#N)cc(C)c1OCC(=O)Cc1ccccc1
InChIInChI=1S/C18H17NO2/c1-13-8-16(11-19)9-14(2)18(13)21-12-17(20)10-15-6-4-3-5-7-15/h3-9H,10,12H2,1-2H3
InChIKeyHVQWPLDOEQYXRB-UHFFFAOYSA-N
XLogP3.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)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

2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
2-(4-cyano-2,6-dimethylphenoxy)-N-phenylacetamide
CID 65471325
N-carbamoyl-2-(4-cyano-2,6-dimethylphenoxy)acetamide
CID 65472840
1-(3,4-dimethylphenyl)-3-phenoxypropan-2-one
CID 62716544
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 3341673
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851
methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate
CID 79622459
3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid
CID 159873424
2-(4-cyano-2,6-dimethylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 65472856
4-[(2,5-dimethylphenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65470169
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 4503699
1-(3-acetylphenoxy)-3-phenylpropan-2-one
CID 62030816

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile?
The IUPAC name of 3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile (CID 65470229) is 3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile is Cc1cc(C#N)cc(C)c1OCC(=O)Cc1ccccc1.
What is the InChIKey of 3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile?
The InChIKey is HVQWPLDOEQYXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-8-16(11-19)9-14(2)18(13)21-12-17(20)10-15-6-4-3-5-7-15/h3-9H,10,12H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile?
3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile is sourced from PubChem (CID 65470229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).