[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

C19H11ClF3N3O5 — CID 32754782

IUPAC[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C19H11ClF3N3O5/c20-14-7-1-11(9-15(14)26(28)29)2-8-17(27)30-10-16-24-18(25-31-16)12-3-5-13(6-4-12)19(21,22)23/h1-9H,10H2/b8-2+
InChIKeyIZGYUUFJRATFAN-KRXBUXKQSA-N
MW453.76 g/mol
LogP5.07
Rot. Bonds6

About [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (PubChem CID 32754782) has the molecular formula C19H11ClF3N3O5 and a molecular weight of 453.76 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
PubChem CID32754782
Molecular FormulaC19H11ClF3N3O5
Molecular Weight453.76 g/mol
Exact Mass453.03
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C19H11ClF3N3O5/c20-14-7-1-11(9-15(14)26(28)29)2-8-17(27)30-10-16-24-18(25-31-16)12-3-5-13(6-4-12)19(21,22)23/h1-9H,10H2/b8-2+
InChIKeyIZGYUUFJRATFAN-KRXBUXKQSA-N
XLogP5.07
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.76
LogP ≤ 55.07
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-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (CID 32754782) is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The InChIKey is IZGYUUFJRATFAN-KRXBUXKQSA-N. The full InChI is InChI=1S/C19H11ClF3N3O5/c20-14-7-1-11(9-15(14)26(28)29)2-8-17(27)30-10-16-24-18(25-31-16)12-3-5-13(6-4-12)19(21,22)23/h1-9H,10H2/b8-2+.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate has a molecular weight of 453.76 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 32754782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).