methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate

C13H14N2O4 — CID 112618989

IUPACmethyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(CCc2ccc(OC)cc2)o1
InChIInChI=1S/C13H14N2O4/c1-17-10-6-3-9(4-7-10)5-8-11-14-15-12(19-11)13(16)18-2/h3-4,6-7H,5,8H2,1-2H3
InChIKeyDFDYIPVYMHSDFU-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.65
Rot. Bonds5

About methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate

methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112618989) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID112618989
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Namemethyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(CCc2ccc(OC)cc2)o1
InChIInChI=1S/C13H14N2O4/c1-17-10-6-3-9(4-7-10)5-8-11-14-15-12(19-11)13(16)18-2/h3-4,6-7H,5,8H2,1-2H3
InChIKeyDFDYIPVYMHSDFU-UHFFFAOYSA-N
XLogP1.65
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
N-tert-butyl-5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 110456073
N-[1-(4-methoxyphenyl)ethyl]-3-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-N-methylpropanamide
CID 45212918
N-[(4-methoxyphenyl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
CID 56865237
methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619032
N-(3-ethoxypropyl)-3-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 42458281
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 42395294
methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960722
methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate
CID 170457379
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 25377787
3-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-N-[1-(4-methylphenyl)propyl]propanamide
CID 45221927
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 25274560

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate (CID 112618989) is methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(CCc2ccc(OC)cc2)o1.
What is the InChIKey of methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is DFDYIPVYMHSDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-17-10-6-3-9(4-7-10)5-8-11-14-15-12(19-11)13(16)18-2/h3-4,6-7H,5,8H2,1-2H3.
What are the key properties of methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate?
methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 262.27 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112618989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).