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

C23H23Cl3NO5- — CID 59532683

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

(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-[[4-(trichloromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide (PubChem CID 59532683) has the molecular formula C23H23Cl3NO5- and a molecular weight of 499.80 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-[[4-(trichloromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-[[4-(trichloromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide
• PubChem CID: 59532683
• Molecular Formula: C23H23Cl3NO5-
• Molecular Weight: 499.80 g/mol
• Exact Mass: 498.06
• IUPAC Name: (E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-[[4-(trichloromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)N[O-])c(OCc2ccc(OC(Cl)(Cl)Cl)cc2)c1CC=C(C)C
• InChI: InChI=1S/C23H23Cl3NO5/c1-15(2)4-11-19-20(30-3)12-7-17(8-13-21(28)27-29)22(19)31-14-16-5-9-18(10-6-16)32-23(24,25)26/h4-10,12-13H,11,14H2,1-3H3,(H-,27,28,29)/q-1/b13-8+
• InChIKey: ZNXJHTJCWQWODF-MDWZMJQESA-N
• XLogP: 6.12
• TPSA: 79.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.80
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-methoxy-3-(3-methylbut-2-enyl)-2-[[4-(trichloromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide?

The IUPAC name of (E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-[[4-(trichloromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide (CID 59532683) is (E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-[[4-(trichloromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide.

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

The canonical SMILES for (E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-[[4-(trichloromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide is COc1ccc(/C=C/C(=O)N[O-])c(OCc2ccc(OC(Cl)(Cl)Cl)cc2)c1CC=C(C)C.

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

The InChIKey is ZNXJHTJCWQWODF-MDWZMJQESA-N. The full InChI is InChI=1S/C23H23Cl3NO5/c1-15(2)4-11-19-20(30-3)12-7-17(8-13-21(28)27-29)22(19)31-14-16-5-9-18(10-6-16)32-23(24,25)26/h4-10,12-13H,11,14H2,1-3H3,(H-,27,28,29)/q-1/b13-8+.

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

(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-[[4-(trichloromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide has a molecular weight of 499.80 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-[[4-(trichloromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide is sourced from PubChem (CID 59532683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).