(E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C19H24F3NO4 — CID 56531253

About (E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 56531253) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is (E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
• PubChem CID: 56531253
• Molecular Formula: C19H24F3NO4
• Molecular Weight: 387.40 g/mol
• Exact Mass: 387.17
• IUPAC Name: (E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)N(CC(C)(C)C)CC(F)(F)F)cc2c1OCCO2
• InChI: InChI=1S/C19H24F3NO4/c1-18(2,3)11-23(12-19(20,21)22)16(24)6-5-13-9-14(25-4)17-15(10-13)26-7-8-27-17/h5-6,9-10H,7-8,11-12H2,1-4H3/b6-5+
• InChIKey: YUGRTBUPSSZVRT-AATRIKPKSA-N
• XLogP: 3.92
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.40
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
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)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?

The IUPAC name of (E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 56531253) is (E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?

The canonical SMILES for (E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is COc1cc(/C=C/C(=O)N(CC(C)(C)C)CC(F)(F)F)cc2c1OCCO2.

What is the InChIKey of (E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?

The InChIKey is YUGRTBUPSSZVRT-AATRIKPKSA-N. The full InChI is InChI=1S/C19H24F3NO4/c1-18(2,3)11-23(12-19(20,21)22)16(24)6-5-13-9-14(25-4)17-15(10-13)26-7-8-27-17/h5-6,9-10H,7-8,11-12H2,1-4H3/b6-5+.

What are the key properties of (E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?

(E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 387.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 56531253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).