(4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one

C21H11F3N2O5 — CID 1353717

IUPAC(4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H11F3N2O5/c22-21(23,24)14-3-1-2-13(10-14)18-9-8-16(30-18)11-17-20(27)31-19(25-17)12-4-6-15(7-5-12)26(28)29/h1-11H/b17-11+
InChIKeyPIBCZOKLGRJANI-GZTJUZNOSA-N
MW428.32 g/mol
LogP5.22
Rot. Bonds4

About (4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one

(4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 1353717) has the molecular formula C21H11F3N2O5 and a molecular weight of 428.32 g/mol. Its IUPAC name is (4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one
PubChem CID1353717
Molecular FormulaC21H11F3N2O5
Molecular Weight428.32 g/mol
Exact Mass428.06
IUPAC Name(4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H11F3N2O5/c22-21(23,24)14-3-1-2-13(10-14)18-9-8-16(30-18)11-17-20(27)31-19(25-17)12-4-6-15(7-5-12)26(28)29/h1-11H/b17-11+
InChIKeyPIBCZOKLGRJANI-GZTJUZNOSA-N
XLogP5.22
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.32
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one (CID 1353717) is (4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of (4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one?
The InChIKey is PIBCZOKLGRJANI-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H11F3N2O5/c22-21(23,24)14-3-1-2-13(10-14)18-9-8-16(30-18)11-17-20(27)31-19(25-17)12-4-6-15(7-5-12)26(28)29/h1-11H/b17-11+.
What are the key properties of (4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 428.32 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-nitrophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 1353717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).