(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide

C20H18F4N2O4 — CID 78841479

About (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 78841479) has the molecular formula C20H18F4N2O4 and a molecular weight of 426.37 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
• PubChem CID: 78841479
• Molecular Formula: C20H18F4N2O4
• Molecular Weight: 426.37 g/mol
• Exact Mass: 426.12
• IUPAC Name: (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
• SMILES: CNC(=O)C(NC(=O)/C=C/c1ccc(OC(F)F)c(OC)c1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C20H18F4N2O4/c1-25-19(28)18(12-5-6-13(21)14(22)10-12)26-17(27)8-4-11-3-7-15(30-20(23)24)16(9-11)29-2/h3-10,18,20H,1-2H3,(H,25,28)(H,26,27)/b8-4+
• InChIKey: ZSNVHYSMNSIICB-XBXARRHUSA-N
• XLogP: 3.19
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.37
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
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-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide (CID 78841479) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide is CNC(=O)C(NC(=O)/C=C/c1ccc(OC(F)F)c(OC)c1)c1ccc(F)c(F)c1.

What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide?

The InChIKey is ZSNVHYSMNSIICB-XBXARRHUSA-N. The full InChI is InChI=1S/C20H18F4N2O4/c1-25-19(28)18(12-5-6-13(21)14(22)10-12)26-17(27)8-4-11-3-7-15(30-20(23)24)16(9-11)29-2/h3-10,18,20H,1-2H3,(H,25,28)(H,26,27)/b8-4+.

What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide?

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide has a molecular weight of 426.37 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 78841479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).