[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate

C18H12BrFN2O3 — CID 7970402

IUPAC[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1F)OCc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C18H12BrFN2O3/c19-14-7-3-2-6-13(14)18-22-21-16(25-18)11-24-17(23)10-9-12-5-1-4-8-15(12)20/h1-10H,11H2/b10-9+
InChIKeyDYAJIXZYNAUCCP-MDZDMXLPSA-N
MW403.21 g/mol
LogP4.39
Rot. Bonds5

About [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 7970402) has the molecular formula C18H12BrFN2O3 and a molecular weight of 403.21 g/mol. Its IUPAC name is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID7970402
Molecular FormulaC18H12BrFN2O3
Molecular Weight403.21 g/mol
Exact Mass402.00
IUPAC Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1F)OCc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C18H12BrFN2O3/c19-14-7-3-2-6-13(14)18-22-21-16(25-18)11-24-17(23)10-9-12-5-1-4-8-15(12)20/h1-10H,11H2/b10-9+
InChIKeyDYAJIXZYNAUCCP-MDZDMXLPSA-N
XLogP4.39
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.21
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate
CID 2516937
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7972028
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022253
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate
CID 4829023
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate
CID 7265880
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-cyclopentylpropanoate
CID 4857212
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607939
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate
CID 2613317
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8567018
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate
CID 2514905
(4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613119

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate (CID 7970402) is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate is O=C(/C=C/c1ccccc1F)OCc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is DYAJIXZYNAUCCP-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H12BrFN2O3/c19-14-7-3-2-6-13(14)18-22-21-16(25-18)11-24-17(23)10-9-12-5-1-4-8-15(12)20/h1-10H,11H2/b10-9+.
What are the key properties of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 403.21 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7970402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).