[4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate

C41H51FO8 — CID 88957934

About [4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate

[4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate (PubChem CID 88957934) has the molecular formula C41H51FO8 and a molecular weight of 690.85 g/mol. Its IUPAC name is [4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate.

Molecular Properties

• Compound Name: [4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate
• PubChem CID: 88957934
• Molecular Formula: C41H51FO8
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.36
• IUPAC Name: [4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate
• SMILES: CCCC(OCC1CCC(O)CC1)Oc1ccc(C(=O)Oc2ccc(-c3ccc(OC(CCC)OCC4CCC5OC5C4)cc3)cc2)c(F)c1
• InChI: InChI=1S/C41H51FO8/c1-3-5-39(46-26-28-9-22-37-38(23-28)50-37)47-32-16-10-29(11-17-32)30-12-18-33(19-13-30)49-41(44)35-21-20-34(24-36(35)42)48-40(6-4-2)45-25-27-7-14-31(43)15-8-27/h10-13,16-21,24,27-28,31,37-40,43H,3-9,14-15,22-23,25-26H2,1-2H3
• InChIKey: YDMYIZNKQDHTJO-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate?

The IUPAC name of [4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate (CID 88957934) is [4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate.

What is the SMILES notation for [4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate?

The canonical SMILES for [4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate is CCCC(OCC1CCC(O)CC1)Oc1ccc(C(=O)Oc2ccc(-c3ccc(OC(CCC)OCC4CCC5OC5C4)cc3)cc2)c(F)c1.

What is the InChIKey of [4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate?

The InChIKey is YDMYIZNKQDHTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51FO8/c1-3-5-39(46-26-28-9-22-37-38(23-28)50-37)47-32-16-10-29(11-17-32)30-12-18-33(19-13-30)49-41(44)35-21-20-34(24-36(35)42)48-40(6-4-2)45-25-27-7-14-31(43)15-8-27/h10-13,16-21,24,27-28,31,37-40,43H,3-9,14-15,22-23,25-26H2,1-2H3.

What are the key properties of [4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate?

[4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate has a molecular weight of 690.85 g/mol, XLogP of 8.87, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate is sourced from PubChem (CID 88957934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).