(E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

C21H11Cl2F3N2O2 — CID 18863852

IUPAC(E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cccc(Cl)c2)o1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H11Cl2F3N2O2/c22-15-3-1-2-12(8-15)19-7-5-16(30-19)9-13(11-27)20(29)28-18-10-14(21(24,25)26)4-6-17(18)23/h1-10H,(H,28,29)/b13-9+
InChIKeyFELKBCJWZFDODZ-UKTHLTGXSA-N
MW451.23 g/mol
LogP6.82
Rot. Bonds4

About (E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

(E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (PubChem CID 18863852) has the molecular formula C21H11Cl2F3N2O2 and a molecular weight of 451.23 g/mol. Its IUPAC name is (E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
PubChem CID18863852
Molecular FormulaC21H11Cl2F3N2O2
Molecular Weight451.23 g/mol
Exact Mass450.01
IUPAC Name(E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cccc(Cl)c2)o1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H11Cl2F3N2O2/c22-15-3-1-2-12(8-15)19-7-5-16(30-19)9-13(11-27)20(29)28-18-10-14(21(24,25)26)4-6-17(18)23/h1-10H,(H,28,29)/b13-9+
InChIKeyFELKBCJWZFDODZ-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)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide
CID 2130660
(Z)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 124652231
(E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 6197018
N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 4710476
(E)-N-(3-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1372972
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 18863278
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863733
(E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863823
(Z)-N-(4-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1124891
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(2,6-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863558
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1120866
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863892

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (CID 18863852) is (E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(-c2cccc(Cl)c2)o1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The InChIKey is FELKBCJWZFDODZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H11Cl2F3N2O2/c22-15-3-1-2-12(8-15)19-7-5-16(30-19)9-13(11-27)20(29)28-18-10-14(21(24,25)26)4-6-17(18)23/h1-10H,(H,28,29)/b13-9+.
What are the key properties of (E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-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)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 18863852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).