(2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate

C20H17N3O3 — CID 71969414

IUPAC(2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESCc1nnc(-c2cccc(C(=O)OCC(C#N)Cc3ccccc3)c2)o1
InChIInChI=1S/C20H17N3O3/c1-14-22-23-19(26-14)17-8-5-9-18(11-17)20(24)25-13-16(12-21)10-15-6-3-2-4-7-15/h2-9,11,16H,10,13H2,1H3
InChIKeyVZGHZOUAUGFIFY-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.58
Rot. Bonds6

About (2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate

(2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 71969414) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name(2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
PubChem CID71969414
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name(2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESCc1nnc(-c2cccc(C(=O)OCC(C#N)Cc3ccccc3)c2)o1
InChIInChI=1S/C20H17N3O3/c1-14-22-23-19(26-14)17-8-5-9-18(11-17)20(24)25-13-16(12-21)10-15-6-3-2-4-7-15/h2-9,11,16H,10,13H2,1H3
InChIKeyVZGHZOUAUGFIFY-UHFFFAOYSA-N
XLogP3.58
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate 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

[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 27276566
(3-benzoylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2301804
(3-fluorophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2304267
phenacyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 7302224
1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
CID 75381035
(4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2213747
N-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(2R)-2-phenylpropyl]benzamide
CID 95906928
2-cyanopentyl benzoate
CID 123568699
[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 9172253
1-(1H-benzimidazol-2-yl)ethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
CID 71969433
(2-chlorophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 7302228
3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 174723007

Frequently Asked Questions

What is the IUPAC name of (2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of (2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate (CID 71969414) is (2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for (2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for (2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate is Cc1nnc(-c2cccc(C(=O)OCC(C#N)Cc3ccccc3)c2)o1.
What is the InChIKey of (2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is VZGHZOUAUGFIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-14-22-23-19(26-14)17-8-5-9-18(11-17)20(24)25-13-16(12-21)10-15-6-3-2-4-7-15/h2-9,11,16H,10,13H2,1H3.
What are the key properties of (2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate?
(2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 347.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-3-phenylpropyl) 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 71969414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).