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

C16H11ClN2O4 — CID 2469443

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C16H11ClN2O4/c17-12-5-3-11(4-6-12)16-19-18-14(23-16)10-22-15(20)8-7-13-2-1-9-21-13/h1-9H,10H2/b8-7+
InChIKeyCJLFDFPPPPPNGR-BQYQJAHWSA-N
MW330.73 g/mol
LogP3.74
Rot. Bonds5

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

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 2469443) has the molecular formula C16H11ClN2O4 and a molecular weight of 330.73 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID2469443
Molecular FormulaC16H11ClN2O4
Molecular Weight330.73 g/mol
Exact Mass330.04
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C16H11ClN2O4/c17-12-5-3-11(4-6-12)16-19-18-14(23-16)10-22-15(20)8-7-13-2-1-9-21-13/h1-9H,10H2/b8-7+
InChIKeyCJLFDFPPPPPNGR-BQYQJAHWSA-N
XLogP3.74
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 53.74
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

(E)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one
CID 155813072
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022253
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 35779247
[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 3,3-diphenylpropanoate
CID 16528018
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 7860648
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-ylmethylamino)benzoate
CID 16592309
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 35790013
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6212241
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55553287
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 78538027

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate (CID 2469443) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate is O=C(/C=C/c1ccco1)OCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is CJLFDFPPPPPNGR-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H11ClN2O4/c17-12-5-3-11(4-6-12)16-19-18-14(23-16)10-22-15(20)8-7-13-2-1-9-21-13/h1-9H,10H2/b8-7+.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 330.73 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 2469443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).