(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate

C17H13BrN2O4 — CID 8875963

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1Br
InChIInChI=1S/C17H13BrN2O4/c1-22-14-8-7-12(9-13(14)18)17(21)23-10-15-19-20-16(24-15)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyZWNDFXOTQIETCN-UHFFFAOYSA-N
MW389.21 g/mol
LogP3.86
Rot. Bonds5

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate (PubChem CID 8875963) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate
PubChem CID8875963
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1Br
InChIInChI=1S/C17H13BrN2O4/c1-22-14-8-7-12(9-13(14)18)17(21)23-10-15-19-20-16(24-15)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyZWNDFXOTQIETCN-UHFFFAOYSA-N
XLogP3.86
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 19616184
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxybenzoate
CID 8010721
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516095
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902722
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 31858135
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethylbenzoate
CID 7793900
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-hydroxybenzoate
CID 7477680
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 7971468
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985549
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(carbamoylamino)benzoate
CID 26178971
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate
CID 47009513

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate (CID 8875963) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1Br.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate?
The InChIKey is ZWNDFXOTQIETCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-22-14-8-7-12(9-13(14)18)17(21)23-10-15-19-20-16(24-15)11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate has a molecular weight of 389.21 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 8875963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).