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

C23H16ClF3N2O3 — CID 3443943

IUPAC3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1
InChIInChI=1S/C23H16ClF3N2O3/c1-2-31-17-6-4-16(5-7-17)29-22(30)14(13-28)11-18-8-10-21(32-18)19-12-15(23(25,26)27)3-9-20(19)24/h3-12H,2H2,1H3,(H,29,30)
InChIKeyAXFUAORJHDTZCE-UHFFFAOYSA-N
MW460.84 g/mol
LogP6.56
Rot. Bonds6

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

3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 3443943) has the molecular formula C23H16ClF3N2O3 and a molecular weight of 460.84 g/mol. Its IUPAC name is 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID3443943
Molecular FormulaC23H16ClF3N2O3
Molecular Weight460.84 g/mol
Exact Mass460.08
IUPAC Name3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1
InChIInChI=1S/C23H16ClF3N2O3/c1-2-31-17-6-4-16(5-7-17)29-22(30)14(13-28)11-18-8-10-21(32-18)19-12-15(23(25,26)27)3-9-20(19)24/h3-12H,2H2,1H3,(H,29,30)
InChIKeyAXFUAORJHDTZCE-UHFFFAOYSA-N
XLogP6.56
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 56.56
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

3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 1187359
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide
CID 2130660
(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 6531373
methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 18863848
4-[5-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7782613
4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269200
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863893
(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863333
2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide
CID 171132338
3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid
CID 2023624
3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 7326875
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6197154

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 3443943) is 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1.
What is the InChIKey of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is AXFUAORJHDTZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O3/c1-2-31-17-6-4-16(5-7-17)29-22(30)14(13-28)11-18-8-10-21(32-18)19-12-15(23(25,26)27)3-9-20(19)24/h3-12H,2H2,1H3,(H,29,30).
What are the key properties of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 460.84 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3443943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).