(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate

C19H18N2O3 — CID 7472802

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2nnc(-c3ccccc3)o2)c(C)c1
InChIInChI=1S/C19H18N2O3/c1-12-9-13(2)17(14(3)10-12)19(22)23-11-16-20-21-18(24-16)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3
InChIKeyKJFIKOKUOLXUNJ-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.02
Rot. Bonds4

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate (PubChem CID 7472802) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
PubChem CID7472802
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2nnc(-c3ccccc3)o2)c(C)c1
InChIInChI=1S/C19H18N2O3/c1-12-9-13(2)17(14(3)10-12)19(22)23-11-16-20-21-18(24-16)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3
InChIKeyKJFIKOKUOLXUNJ-UHFFFAOYSA-N
XLogP4.02
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 2669364
4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2647416
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate
CID 8729661
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2081549
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl furan-2-carboxylate
CID 2081182
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788533
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2640045
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2-methylphenoxy)acetate
CID 7767710
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(3-methylphenoxy)acetate
CID 7853413
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate
CID 7856410
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-methylpyrazole-4-carboxylate
CID 27926807

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate (CID 7472802) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OCc2nnc(-c3ccccc3)o2)c(C)c1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate?
The InChIKey is KJFIKOKUOLXUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12-9-13(2)17(14(3)10-12)19(22)23-11-16-20-21-18(24-16)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate has a molecular weight of 322.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate is sourced from PubChem (CID 7472802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).