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

C17H14N2O4 — CID 6461496

IUPACmethyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3cccc(OC)c3)no2)cc1
InChIInChI=1S/C17H14N2O4/c1-21-14-5-3-4-13(10-14)15-18-16(23-19-15)11-6-8-12(9-7-11)17(20)22-2/h3-10H,1-2H3
InChIKeyOURFKYFHSAKWNB-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.20
Rot. Bonds4

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

methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 6461496) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID6461496
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namemethyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3cccc(OC)c3)no2)cc1
InChIInChI=1S/C17H14N2O4/c1-21-14-5-3-4-13(10-14)15-18-16(23-19-15)11-6-8-12(9-7-11)17(20)22-2/h3-10H,1-2H3
InChIKeyOURFKYFHSAKWNB-UHFFFAOYSA-N
XLogP3.20
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 75456998
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706529
methyl 3-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)benzoate
CID 176895766
3-(4-fluorophenyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 6459125
methyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate
CID 83283889
3-(3-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 102175113
methyl 3-chloro-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoate
CID 55376476
3-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 8779241
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 130232626
2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-phenylethanone
CID 83284781

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate (CID 6461496) is methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate is COC(=O)c1ccc(-c2nc(-c3cccc(OC)c3)no2)cc1.
What is the InChIKey of methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is OURFKYFHSAKWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-21-14-5-3-4-13(10-14)15-18-16(23-19-15)11-6-8-12(9-7-11)17(20)22-2/h3-10H,1-2H3.
What are the key properties of methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate?
methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 310.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 6461496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).