[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate

C18H13N3O3 — CID 9201836

IUPAC[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
SMILESCc1cccc(-c2nnc(COC(=O)c3ccc(C#N)cc3)o2)c1
InChIInChI=1S/C18H13N3O3/c1-12-3-2-4-15(9-12)17-21-20-16(24-17)11-23-18(22)14-7-5-13(10-19)6-8-14/h2-9H,11H2,1H3
InChIKeyIAKDJFOTLKDOEI-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.27
Rot. Bonds4

About [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate (PubChem CID 9201836) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate.

Molecular Properties

Compound Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
PubChem CID9201836
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
SMILESCc1cccc(-c2nnc(COC(=O)c3ccc(C#N)cc3)o2)c1
InChIInChI=1S/C18H13N3O3/c1-12-3-2-4-15(9-12)17-21-20-16(24-17)11-23-18(22)14-7-5-13(10-19)6-8-14/h2-9H,11H2,1H3
InChIKeyIAKDJFOTLKDOEI-UHFFFAOYSA-N
XLogP3.27
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate
CID 8845155
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetamidobenzoate
CID 9015747
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491145
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 16522650
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate
CID 8627067
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343649
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methylindole-2-carboxylate
CID 166189516
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 7971468
[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
CID 155968661
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
CID 7472802
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate
CID 86887026

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate?
The IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate (CID 9201836) is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate.
What is the SMILES notation for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate?
The canonical SMILES for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate is Cc1cccc(-c2nnc(COC(=O)c3ccc(C#N)cc3)o2)c1.
What is the InChIKey of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate?
The InChIKey is IAKDJFOTLKDOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-12-3-2-4-15(9-12)17-21-20-16(24-17)11-23-18(22)14-7-5-13(10-19)6-8-14/h2-9H,11H2,1H3.
What are the key properties of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate?
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate has a molecular weight of 319.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate is sourced from PubChem (CID 9201836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).