1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene

C34H34F6O2 — CID 123521141

About 1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene

1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene (PubChem CID 123521141) has the molecular formula C34H34F6O2 and a molecular weight of 588.63 g/mol. Its IUPAC name is 1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene
• PubChem CID: 123521141
• Molecular Formula: C34H34F6O2
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.25
• IUPAC Name: 1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene
• SMILES: CC=CCCc1ccc(C2=CCC(OCc3ccc(-c4ccc(OCCCC)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C34H34F6O2/c1-3-5-7-8-22-11-15-25(31(37)29(22)35)21-9-13-24(14-10-21)42-20-23-12-16-26(32(38)30(23)36)27-17-18-28(34(40)33(27)39)41-19-6-4-2/h3,5,9,11-12,15-18,24H,4,6-8,10,13-14,19-20H2,1-2H3
• InChIKey: WROBPYYINJZRMI-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene?

The IUPAC name of 1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene (CID 123521141) is 1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene?

The canonical SMILES for 1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene is CC=CCCc1ccc(C2=CCC(OCc3ccc(-c4ccc(OCCCC)c(F)c4F)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene?

The InChIKey is WROBPYYINJZRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F6O2/c1-3-5-7-8-22-11-15-25(31(37)29(22)35)21-9-13-24(14-10-21)42-20-23-12-16-26(32(38)30(23)36)27-17-18-28(34(40)33(27)39)41-19-6-4-2/h3,5,9,11-12,15-18,24H,4,6-8,10,13-14,19-20H2,1-2H3.

What are the key properties of 1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene?

1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene has a molecular weight of 588.63 g/mol, XLogP of 10.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene is sourced from PubChem (CID 123521141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).