[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate

C18H15BrN2O4 — CID 51047397

IUPAC[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate
SMILESCOc1ccc(C(=O)OCc2nc(-c3ccc(Br)cc3)no2)c(C)c1
InChIInChI=1S/C18H15BrN2O4/c1-11-9-14(23-2)7-8-15(11)18(22)24-10-16-20-17(21-25-16)12-3-5-13(19)6-4-12/h3-9H,10H2,1-2H3
InChIKeyMROFONLJNVEZHH-UHFFFAOYSA-N
MW403.23 g/mol
LogP4.17
Rot. Bonds5

About [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate

[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate (PubChem CID 51047397) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate
PubChem CID51047397
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate
SMILESCOc1ccc(C(=O)OCc2nc(-c3ccc(Br)cc3)no2)c(C)c1
InChIInChI=1S/C18H15BrN2O4/c1-11-9-14(23-2)7-8-15(11)18(22)24-10-16-20-17(21-25-16)12-3-5-13(19)6-4-12/h3-9H,10H2,1-2H3
InChIKeyMROFONLJNVEZHH-UHFFFAOYSA-N
XLogP4.17
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509452
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate
CID 51047379
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8633440
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate
CID 16611773
[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate
CID 46856715
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-2-fluorobenzoate
CID 9388074
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 40738912
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate?
The IUPAC name of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate (CID 51047397) is [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate.
What is the SMILES notation for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate?
The canonical SMILES for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate is COc1ccc(C(=O)OCc2nc(-c3ccc(Br)cc3)no2)c(C)c1.
What is the InChIKey of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate?
The InChIKey is MROFONLJNVEZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-11-9-14(23-2)7-8-15(11)18(22)24-10-16-20-17(21-25-16)12-3-5-13(19)6-4-12/h3-9H,10H2,1-2H3.
What are the key properties of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate?
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate has a molecular weight of 403.23 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate is sourced from PubChem (CID 51047397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).