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

C16H10BrFN2O4 — CID 7972028

IUPAC[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Br)ccc1F)OCc1nnc(-c2ccco2)o1
InChIInChI=1S/C16H10BrFN2O4/c17-11-4-5-12(18)10(8-11)3-6-15(21)23-9-14-19-20-16(24-14)13-2-1-7-22-13/h1-8H,9H2/b6-3+
InChIKeyNADOJJDNKCYWPM-ZZXKWVIFSA-N
MW393.17 g/mol
LogP3.99
Rot. Bonds5

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

[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 7972028) has the molecular formula C16H10BrFN2O4 and a molecular weight of 393.17 g/mol. Its IUPAC name is [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID7972028
Molecular FormulaC16H10BrFN2O4
Molecular Weight393.17 g/mol
Exact Mass391.98
IUPAC Name[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Br)ccc1F)OCc1nnc(-c2ccco2)o1
InChIInChI=1S/C16H10BrFN2O4/c17-11-4-5-12(18)10(8-11)3-6-15(21)23-9-14-19-20-16(24-14)13-2-1-7-22-13/h1-8H,9H2/b6-3+
InChIKeyNADOJJDNKCYWPM-ZZXKWVIFSA-N
XLogP3.99
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.17
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9458255
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996471
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970402
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726302
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 2469443
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-bromofuran-2-carboxylate
CID 8014045
(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9097003
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)propanoate
CID 8552674
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022253
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-hydroxybenzoate
CID 7797636
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650697
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-phenoxybenzoate
CID 7985148

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 7972028) is [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is O=C(/C=C/c1cc(Br)ccc1F)OCc1nnc(-c2ccco2)o1.
What is the InChIKey of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is NADOJJDNKCYWPM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H10BrFN2O4/c17-11-4-5-12(18)10(8-11)3-6-15(21)23-9-14-19-20-16(24-14)13-2-1-7-22-13/h1-8H,9H2/b6-3+.
What are the key properties of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 393.17 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7972028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).