(E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide

C23H23F3NO4- — CID 58114384

About (E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide

(E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide (PubChem CID 58114384) has the molecular formula C23H23F3NO4- and a molecular weight of 434.43 g/mol. Its IUPAC name is (E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide
• PubChem CID: 58114384
• Molecular Formula: C23H23F3NO4-
• Molecular Weight: 434.43 g/mol
• Exact Mass: 434.16
• IUPAC Name: (E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide
• SMILES: CC(C)=CCc1c(C)ccc(/C=C/C(=O)N[O-])c1OCc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C23H23F3NO4/c1-15(2)4-12-20-16(3)5-8-18(9-13-21(28)27-29)22(20)30-14-17-6-10-19(11-7-17)31-23(24,25)26/h4-11,13H,12,14H2,1-3H3,(H-,27,28,29)/q-1/b13-9+
• InChIKey: NZZMQOJPLLREJP-UKTHLTGXSA-N
• XLogP: 5.61
• TPSA: 70.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.43
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide?

The IUPAC name of (E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide (CID 58114384) is (E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide.

What is the SMILES notation for (E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide?

The canonical SMILES for (E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide is CC(C)=CCc1c(C)ccc(/C=C/C(=O)N[O-])c1OCc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of (E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide?

The InChIKey is NZZMQOJPLLREJP-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H23F3NO4/c1-15(2)4-12-20-16(3)5-8-18(9-13-21(28)27-29)22(20)30-14-17-6-10-19(11-7-17)31-23(24,25)26/h4-11,13H,12,14H2,1-3H3,(H-,27,28,29)/q-1/b13-9+.

What are the key properties of (E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide?

(E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide has a molecular weight of 434.43 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide is sourced from PubChem (CID 58114384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).