1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene

C33H43F3O — CID 154008712

About 1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene

1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene (PubChem CID 154008712) has the molecular formula C33H43F3O and a molecular weight of 512.70 g/mol. Its IUPAC name is 1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene.

Molecular Properties

• Compound Name: 1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene
• PubChem CID: 154008712
• Molecular Formula: C33H43F3O
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.33
• IUPAC Name: 1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene
• SMILES: CCCCCCCCCCOc1ccc(C2=CC=CCC2(F)c2ccc(CCCCC)cc2)c(F)c1F
• InChI: InChI=1S/C33H43F3O/c1-3-5-7-8-9-10-11-15-25-37-30-23-22-28(31(34)32(30)35)29-17-13-14-24-33(29,36)27-20-18-26(19-21-27)16-12-6-4-2/h13-14,17-23H,3-12,15-16,24-25H2,1-2H3
• InChIKey: HTEGLJAMIUFBOC-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene?

The IUPAC name of 1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene (CID 154008712) is 1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene.

What is the SMILES notation for 1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene?

The canonical SMILES for 1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene is CCCCCCCCCCOc1ccc(C2=CC=CCC2(F)c2ccc(CCCCC)cc2)c(F)c1F.

What is the InChIKey of 1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene?

The InChIKey is HTEGLJAMIUFBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3O/c1-3-5-7-8-9-10-11-15-25-37-30-23-22-28(31(34)32(30)35)29-17-13-14-24-33(29,36)27-20-18-26(19-21-27)16-12-6-4-2/h13-14,17-23H,3-12,15-16,24-25H2,1-2H3.

What are the key properties of 1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene?

1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene has a molecular weight of 512.70 g/mol, XLogP of 10.43, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-decoxy-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene is sourced from PubChem (CID 154008712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).