3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

C20H13F3N2O4 — CID 4697669

IUPAC3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H13F3N2O4/c21-20(22,23)14-4-6-15(7-5-14)24-19(26)11-9-17-8-10-18(29-17)13-2-1-3-16(12-13)25(27)28/h1-12H,(H,24,26)
InChIKeyZCPITHQTSQKOGK-UHFFFAOYSA-N
MW402.33 g/mol
LogP5.53
Rot. Bonds5

About 3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 4697669) has the molecular formula C20H13F3N2O4 and a molecular weight of 402.33 g/mol. Its IUPAC name is 3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID4697669
Molecular FormulaC20H13F3N2O4
Molecular Weight402.33 g/mol
Exact Mass402.08
IUPAC Name3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H13F3N2O4/c21-20(22,23)14-4-6-15(7-5-14)24-19(26)11-9-17-8-10-18(29-17)13-2-1-3-16(12-13)25(27)28/h1-12H,(H,24,26)
InChIKeyZCPITHQTSQKOGK-UHFFFAOYSA-N
XLogP5.53
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 4697669) is 3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ZCPITHQTSQKOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O4/c21-20(22,23)14-4-6-15(7-5-14)24-19(26)11-9-17-8-10-18(29-17)13-2-1-3-16(12-13)25(27)28/h1-12H,(H,24,26).
What are the key properties of 3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 402.33 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 4697669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).