1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene

C31H30F6O — CID 88856444

About 1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene

1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene (PubChem CID 88856444) has the molecular formula C31H30F6O and a molecular weight of 532.57 g/mol. Its IUPAC name is 1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene
• PubChem CID: 88856444
• Molecular Formula: C31H30F6O
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.22
• IUPAC Name: 1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene
• SMILES: CCCCOc1ccc(CCc2ccc(C3=CCC(c4ccc(C)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C31H30F6O/c1-3-4-17-38-25-16-13-22(28(34)31(25)37)11-10-21-12-15-24(30(36)27(21)33)20-8-6-19(7-9-20)23-14-5-18(2)26(32)29(23)35/h5,8,12-16,19H,3-4,6-7,9-11,17H2,1-2H3
• InChIKey: NLVYGDVYVZEVOQ-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	9.14
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-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene?

The IUPAC name of 1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene (CID 88856444) is 1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene?

The canonical SMILES for 1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene is CCCCOc1ccc(CCc2ccc(C3=CCC(c4ccc(C)c(F)c4F)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene?

The InChIKey is NLVYGDVYVZEVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6O/c1-3-4-17-38-25-16-13-22(28(34)31(25)37)11-10-21-12-15-24(30(36)27(21)33)20-8-6-19(7-9-20)23-14-5-18(2)26(32)29(23)35/h5,8,12-16,19H,3-4,6-7,9-11,17H2,1-2H3.

What are the key properties of 1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene?

1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene has a molecular weight of 532.57 g/mol, XLogP of 9.14, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene is sourced from PubChem (CID 88856444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).