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

C19H14FN3O5 — CID 55512554

IUPAC[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCc1ccc(-c2noc(COC(=O)/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1F
InChIInChI=1S/C19H14FN3O5/c1-12-5-7-14(10-16(12)20)19-21-17(28-22-19)11-27-18(24)8-6-13-3-2-4-15(9-13)23(25)26/h2-10H,11H2,1H3/b8-6+
InChIKeyTVNNBDQILNOMOO-SOFGYWHQSA-N
MW383.34 g/mol
LogP3.85
Rot. Bonds6

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

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 55512554) has the molecular formula C19H14FN3O5 and a molecular weight of 383.34 g/mol. Its IUPAC name is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID55512554
Molecular FormulaC19H14FN3O5
Molecular Weight383.34 g/mol
Exact Mass383.09
IUPAC Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCc1ccc(-c2noc(COC(=O)/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1F
InChIInChI=1S/C19H14FN3O5/c1-12-5-7-14(10-16(12)20)19-21-17(28-22-19)11-27-18(24)8-6-13-3-2-4-15(9-13)23(25)26/h2-10H,11H2,1H3/b8-6+
InChIKeyTVNNBDQILNOMOO-SOFGYWHQSA-N
XLogP3.85
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate (CID 55512554) is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate is Cc1ccc(-c2noc(COC(=O)/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1F.
What is the InChIKey of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is TVNNBDQILNOMOO-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H14FN3O5/c1-12-5-7-14(10-16(12)20)19-21-17(28-22-19)11-27-18(24)8-6-13-3-2-4-15(9-13)23(25)26/h2-10H,11H2,1H3/b8-6+.
What are the key properties of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 383.34 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 55512554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).