3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide

C23H30F5NO2 — CID 54031895

About 3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide

3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide (PubChem CID 54031895) has the molecular formula C23H30F5NO2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide.

Molecular Properties

• Compound Name: 3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide
• PubChem CID: 54031895
• Molecular Formula: C23H30F5NO2
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.22
• IUPAC Name: 3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide
• SMILES: CC(C=CCCCCCCOCc1c(F)c(F)c(F)c(F)c1F)=CC(=O)NCC(C)C
• InChI: InChI=1S/C23H30F5NO2/c1-15(2)13-29-18(30)12-16(3)10-8-6-4-5-7-9-11-31-14-17-19(24)21(26)23(28)22(27)20(17)25/h8,10,12,15H,4-7,9,11,13-14H2,1-3H3,(H,29,30)
• InChIKey: LGELJJWJJCXPGL-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide?

The IUPAC name of 3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide (CID 54031895) is 3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide.

What is the SMILES notation for 3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide?

The canonical SMILES for 3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide is CC(C=CCCCCCCOCc1c(F)c(F)c(F)c(F)c1F)=CC(=O)NCC(C)C.

What is the InChIKey of 3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide?

The InChIKey is LGELJJWJJCXPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F5NO2/c1-15(2)13-29-18(30)12-16(3)10-8-6-4-5-7-9-11-31-14-17-19(24)21(26)23(28)22(27)20(17)25/h8,10,12,15H,4-7,9,11,13-14H2,1-3H3,(H,29,30).

What are the key properties of 3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide?

3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide has a molecular weight of 447.49 g/mol, XLogP of 6.12, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide is sourced from PubChem (CID 54031895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).