8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one

C34H43F2NO2 — CID 91580513

About 8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one

8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one (PubChem CID 91580513) has the molecular formula C34H43F2NO2 and a molecular weight of 535.72 g/mol. Its IUPAC name is 8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one.

Molecular Properties

• Compound Name: 8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one
• PubChem CID: 91580513
• Molecular Formula: C34H43F2NO2
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.33
• IUPAC Name: 8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one
• SMILES: CCCCC(=C=O)C1=CC=C(C(C)C2(C)C(=O)C(c3cc(F)cc(F)c3)=NC23CCC(C(C)(C)C)CC3)CC1
• InChI: InChI=1S/C34H43F2NO2/c1-7-8-9-25(21-38)24-12-10-23(11-13-24)22(2)33(6)31(39)30(26-18-28(35)20-29(36)19-26)37-34(33)16-14-27(15-17-34)32(3,4)5/h10,12,18-20,22,27H,7-9,11,13-17H2,1-6H3
• InChIKey: BJZOAZVFPNRNNQ-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 46.50 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.72
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one?

The IUPAC name of 8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one (CID 91580513) is 8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one.

What is the SMILES notation for 8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one?

The canonical SMILES for 8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one is CCCCC(=C=O)C1=CC=C(C(C)C2(C)C(=O)C(c3cc(F)cc(F)c3)=NC23CCC(C(C)(C)C)CC3)CC1.

What is the InChIKey of 8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one?

The InChIKey is BJZOAZVFPNRNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F2NO2/c1-7-8-9-25(21-38)24-12-10-23(11-13-24)22(2)33(6)31(39)30(26-18-28(35)20-29(36)19-26)37-34(33)16-14-27(15-17-34)32(3,4)5/h10,12,18-20,22,27H,7-9,11,13-17H2,1-6H3.

What are the key properties of 8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one?

8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one has a molecular weight of 535.72 g/mol, XLogP of 8.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one is sourced from PubChem (CID 91580513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).