1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene

C41H53F3O — CID 67737929

About 1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene

1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene (PubChem CID 67737929) has the molecular formula C41H53F3O and a molecular weight of 618.87 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
• PubChem CID: 67737929
• Molecular Formula: C41H53F3O
• Molecular Weight: 618.87 g/mol
• Exact Mass: 618.40
• IUPAC Name: 1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
• SMILES: CCCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
• InChI: InChI=1S/C41H53F3O/c1-3-5-7-8-9-10-29-11-13-30(14-12-29)31-15-19-33(20-16-31)36-24-23-35(28-38(36)42)32-17-21-34(22-18-32)37-25-26-39(41(44)40(37)43)45-27-6-4-2/h17-18,21-26,28-31,33H,3-16,19-20,27H2,1-2H3
• InChIKey: FUEXKIVQMBTOBZ-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.87
LogP ≤ 5	13.06
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-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene?

The IUPAC name of 1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene (CID 67737929) is 1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene.

What is the SMILES notation for 1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene?

The canonical SMILES for 1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene is CCCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCC)c(F)c5F)cc4)cc3F)CC2)CC1.

What is the InChIKey of 1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene?

The InChIKey is FUEXKIVQMBTOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53F3O/c1-3-5-7-8-9-10-29-11-13-30(14-12-29)31-15-19-33(20-16-31)36-24-23-35(28-38(36)42)32-17-21-34(22-18-32)37-25-26-39(41(44)40(37)43)45-27-6-4-2/h17-18,21-26,28-31,33H,3-16,19-20,27H2,1-2H3.

What are the key properties of 1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene?

1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene has a molecular weight of 618.87 g/mol, XLogP of 13.06, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene is sourced from PubChem (CID 67737929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).