(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide

C22H20ClF3N2O4 — CID 43008618

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide (PubChem CID 43008618) has the molecular formula C22H20ClF3N2O4 and a molecular weight of 468.86 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
• PubChem CID: 43008618
• Molecular Formula: C22H20ClF3N2O4
• Molecular Weight: 468.86 g/mol
• Exact Mass: 468.11
• IUPAC Name: (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
• SMILES: CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H20ClF3N2O4/c1-2-28(13-20(29)27-15-5-7-18-19(12-15)32-10-9-31-18)21(30)8-4-14-3-6-17(23)16(11-14)22(24,25)26/h3-8,11-12H,2,9-10,13H2,1H3,(H,27,29)/b8-4+
• InChIKey: XVHQILDCZQIQTH-XBXARRHUSA-N
• XLogP: 4.63
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.86
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide?

The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide (CID 43008618) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide.

What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide?

The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide?

The InChIKey is XVHQILDCZQIQTH-XBXARRHUSA-N. The full InChI is InChI=1S/C22H20ClF3N2O4/c1-2-28(13-20(29)27-15-5-7-18-19(12-15)32-10-9-31-18)21(30)8-4-14-3-6-17(23)16(11-14)22(24,25)26/h3-8,11-12H,2,9-10,13H2,1H3,(H,27,29)/b8-4+.

What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide?

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide has a molecular weight of 468.86 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 43008618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).