methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

C19H18N2O3 — CID 58104852

IUPACmethyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3cc(C)c(C)c(C)c3)o2)cc1
InChIInChI=1S/C19H18N2O3/c1-11-9-16(10-12(2)13(11)3)18-21-20-17(24-18)14-5-7-15(8-6-14)19(22)23-4/h5-10H,1-4H3
InChIKeyMUDOVVSOKUDDQO-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.12
Rot. Bonds3

About methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 58104852) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID58104852
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namemethyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3cc(C)c(C)c(C)c3)o2)cc1
InChIInChI=1S/C19H18N2O3/c1-11-9-16(10-12(2)13(11)3)18-21-20-17(24-18)14-5-7-15(8-6-14)19(22)23-4/h5-10H,1-4H3
InChIKeyMUDOVVSOKUDDQO-UHFFFAOYSA-N
XLogP4.12
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 88984323
methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate
CID 89169855
methyl 4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoate
CID 162060004
methyl 4-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]benzoate
CID 46387997
methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 100913695
methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 177007637
methyl 4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoate
CID 162060001
methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate
CID 55515291
methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate
CID 126762850
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (CID 58104852) is methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nnc(-c3cc(C)c(C)c(C)c3)o2)cc1.
What is the InChIKey of methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is MUDOVVSOKUDDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-11-9-16(10-12(2)13(11)3)18-21-20-17(24-18)14-5-7-15(8-6-14)19(22)23-4/h5-10H,1-4H3.
What are the key properties of methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 322.36 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 58104852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).