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

C23H17BrN2O4 — CID 16520769

IUPAC[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate
SMILESO=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1COc1ccccc1
InChIInChI=1S/C23H17BrN2O4/c24-18-12-10-16(11-13-18)22-26-25-21(30-22)15-29-23(27)20-9-5-4-6-17(20)14-28-19-7-2-1-3-8-19/h1-13H,14-15H2
InChIKeyKHVXWNNHYLELTL-UHFFFAOYSA-N
MW465.30 g/mol
LogP5.44
Rot. Bonds7

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

[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate (PubChem CID 16520769) has the molecular formula C23H17BrN2O4 and a molecular weight of 465.30 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate
PubChem CID16520769
Molecular FormulaC23H17BrN2O4
Molecular Weight465.30 g/mol
Exact Mass464.04
IUPAC Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate
SMILESO=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1COc1ccccc1
InChIInChI=1S/C23H17BrN2O4/c24-18-12-10-16(11-13-18)22-26-25-21(30-22)15-29-23(27)20-9-5-4-6-17(20)14-28-19-7-2-1-3-8-19/h1-13H,14-15H2
InChIKeyKHVXWNNHYLELTL-UHFFFAOYSA-N
XLogP5.44
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.30
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate
CID 7377254
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate
CID 16523857
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate
CID 16523111
2-[(4-bromophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 18859382
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 16531522
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 16522650
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
(2-amino-2-oxoethyl) 2-(phenoxymethyl)benzoate
CID 7949384
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate
CID 39920834
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 135774565
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate
CID 8891104

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate?
The IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate (CID 16520769) is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate.
What is the SMILES notation for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate?
The canonical SMILES for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate is O=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1COc1ccccc1.
What is the InChIKey of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate?
The InChIKey is KHVXWNNHYLELTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O4/c24-18-12-10-16(11-13-18)22-26-25-21(30-22)15-29-23(27)20-9-5-4-6-17(20)14-28-19-7-2-1-3-8-19/h1-13H,14-15H2.
What are the key properties of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate?
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate has a molecular weight of 465.30 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate is sourced from PubChem (CID 16520769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).