8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene

C33H47F2NO — CID 130370804

About 8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene

8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene (PubChem CID 130370804) has the molecular formula C33H47F2NO and a molecular weight of 511.74 g/mol. Its IUPAC name is 8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene.

Molecular Properties

• Compound Name: 8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene
• PubChem CID: 130370804
• Molecular Formula: C33H47F2NO
• Molecular Weight: 511.74 g/mol
• Exact Mass: 511.36
• IUPAC Name: 8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene
• SMILES: C=C(c1ccc(CC(C)C)c(CC)c1)N1CCC2(CC1)CC(/C=C\C=C(C)C)=CC(COCC(F)F)C2
• InChI: InChI=1S/C33H47F2NO/c1-7-29-19-30(11-12-31(29)17-25(4)5)26(6)36-15-13-33(14-16-36)20-27(10-8-9-24(2)3)18-28(21-33)22-37-23-32(34)35/h8-12,18-19,25,28,32H,6-7,13-17,20-23H2,1-5H3/b10-8-
• InChIKey: VOVPYOJOQGDYIN-NTMALXAHSA-N
• XLogP: 8.64
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.74
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene?

The IUPAC name of 8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene (CID 130370804) is 8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene.

What is the SMILES notation for 8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene?

The canonical SMILES for 8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene is C=C(c1ccc(CC(C)C)c(CC)c1)N1CCC2(CC1)CC(/C=C\C=C(C)C)=CC(COCC(F)F)C2.

What is the InChIKey of 8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene?

The InChIKey is VOVPYOJOQGDYIN-NTMALXAHSA-N. The full InChI is InChI=1S/C33H47F2NO/c1-7-29-19-30(11-12-31(29)17-25(4)5)26(6)36-15-13-33(14-16-36)20-27(10-8-9-24(2)3)18-28(21-33)22-37-23-32(34)35/h8-12,18-19,25,28,32H,6-7,13-17,20-23H2,1-5H3/b10-8-.

What are the key properties of 8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene?

8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene has a molecular weight of 511.74 g/mol, XLogP of 8.64, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene is sourced from PubChem (CID 130370804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).