[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate

C18H13N3O5 — CID 7860648

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H13N3O5/c22-17(11-6-13-4-2-1-3-5-13)25-12-16-19-20-18(26-16)14-7-9-15(10-8-14)21(23)24/h1-11H,12H2/b11-6+
InChIKeyVQLLIRCVJMRVOO-IZZDOVSWSA-N
MW351.32 g/mol
LogP3.40
Rot. Bonds6

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 7860648) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID7860648
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H13N3O5/c22-17(11-6-13-4-2-1-3-5-13)25-12-16-19-20-18(26-16)14-7-9-15(10-8-14)21(23)24/h1-11H,12H2/b11-6+
InChIKeyVQLLIRCVJMRVOO-IZZDOVSWSA-N
XLogP3.40
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 4855681
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8605627
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621859
[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-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748297
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 35779247
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-formylbenzoate
CID 7669153
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
CID 7769865
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 78538027
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772263

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate (CID 7860648) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is VQLLIRCVJMRVOO-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H13N3O5/c22-17(11-6-13-4-2-1-3-5-13)25-12-16-19-20-18(26-16)14-7-9-15(10-8-14)21(23)24/h1-11H,12H2/b11-6+.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 351.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7860648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).