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

C21H12ClF3N2O2 — CID 1120866

IUPAC(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H12ClF3N2O2/c22-16-6-4-13(5-7-16)19-9-8-18(29-19)10-14(12-26)20(28)27-17-3-1-2-15(11-17)21(23,24)25/h1-11H,(H,27,28)/b14-10+
InChIKeyZBHUFNVPVJQSKV-GXDHUFHOSA-N
MW416.79 g/mol
LogP6.16
Rot. Bonds4

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

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 1120866) has the molecular formula C21H12ClF3N2O2 and a molecular weight of 416.79 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID1120866
Molecular FormulaC21H12ClF3N2O2
Molecular Weight416.79 g/mol
Exact Mass416.05
IUPAC Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H12ClF3N2O2/c22-16-6-4-13(5-7-16)19-9-8-18(29-19)10-14(12-26)20(28)27-17-3-1-2-15(11-17)21(23,24)25/h1-11H,(H,27,28)/b14-10+
InChIKeyZBHUFNVPVJQSKV-GXDHUFHOSA-N
XLogP6.16
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.79
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3444673
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-fluorophenyl)prop-2-enamide
CID 6092732
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 796826
(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1182671
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863892
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 18863626
(E)-N-(3-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1372972
(E)-2-cyano-N-(3-fluorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 18863479
(Z)-N-(4-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1124891
(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
CID 18863485
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 1187359
(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863333

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 1120866) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ZBHUFNVPVJQSKV-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H12ClF3N2O2/c22-16-6-4-13(5-7-16)19-9-8-18(29-19)10-14(12-26)20(28)27-17-3-1-2-15(11-17)21(23,24)25/h1-11H,(H,27,28)/b14-10+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 416.79 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 1120866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).