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

C22H15F3N2O3 — CID 18863333

IUPAC(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C22H15F3N2O3/c1-29-18-7-5-17(6-8-18)27-21(28)15(13-26)12-19-9-10-20(30-19)14-3-2-4-16(11-14)22(23,24)25/h2-12H,1H3,(H,27,28)/b15-12+
InChIKeyJTNNWKOBRAMSOJ-NTCAYCPXSA-N
MW412.37 g/mol
LogP5.52
Rot. Bonds5

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

(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide (PubChem CID 18863333) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
PubChem CID18863333
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC Name(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C22H15F3N2O3/c1-29-18-7-5-17(6-8-18)27-21(28)15(13-26)12-19-9-10-20(30-19)14-3-2-4-16(11-14)22(23,24)25/h2-12H,1H3,(H,27,28)/b15-12+
InChIKeyJTNNWKOBRAMSOJ-NTCAYCPXSA-N
XLogP5.52
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1351131
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 1352213
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188253
(E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863823
(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-(trifluoromethyl)phenyl]prop-2-enamide
CID 1120866
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 9211091
(E)-2-cyano-N-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738798
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94846155
(Z)-N-(4-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1124891
2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3444673

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide (CID 18863333) is (E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1.
What is the InChIKey of (E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
The InChIKey is JTNNWKOBRAMSOJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c1-29-18-7-5-17(6-8-18)27-21(28)15(13-26)12-19-9-10-20(30-19)14-3-2-4-16(11-14)22(23,24)25/h2-12H,1H3,(H,27,28)/b15-12+.
What are the key properties of (E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide has a molecular weight of 412.37 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 18863333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).