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

C21H11Cl2F3N2O2 — CID 18863733

IUPAC(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H11Cl2F3N2O2/c22-16-7-5-12(10-17(16)23)19-8-6-14(30-19)9-13(11-27)20(29)28-18-4-2-1-3-15(18)21(24,25)26/h1-10H,(H,28,29)/b13-9+
InChIKeyKMYHJFYTSVKDSH-UKTHLTGXSA-N
MW451.23 g/mol
LogP6.82
Rot. Bonds4

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

(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 18863733) has the molecular formula C21H11Cl2F3N2O2 and a molecular weight of 451.23 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID18863733
Molecular FormulaC21H11Cl2F3N2O2
Molecular Weight451.23 g/mol
Exact Mass450.01
IUPAC Name(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H11Cl2F3N2O2/c22-16-7-5-12(10-17(16)23)19-8-6-14(30-19)9-13(11-27)20(29)28-18-4-2-1-3-15(18)21(24,25)26/h1-10H,(H,28,29)/b13-9+
InChIKeyKMYHJFYTSVKDSH-UKTHLTGXSA-N
XLogP6.82
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.23
LogP ≤ 56.82
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

(E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 18863852
(E)-N-(2-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863503
(Z)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 124652231
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863623
2-chloro-4-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355016
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 18863278
(E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863823
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 18863626
2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 126005980
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide
CID 2130660
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 18289861
N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 4710476

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 18863733) is (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is KMYHJFYTSVKDSH-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H11Cl2F3N2O2/c22-16-7-5-12(10-17(16)23)19-8-6-14(30-19)9-13(11-27)20(29)28-18-4-2-1-3-15(18)21(24,25)26/h1-10H,(H,28,29)/b13-9+.
What are the key properties of (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 451.23 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 18863733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).