[4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate

C41H49FO7 — CID 88894222

About [4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate

[4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate (PubChem CID 88894222) has the molecular formula C41H49FO7 and a molecular weight of 672.83 g/mol. Its IUPAC name is [4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate.

Molecular Properties

• Compound Name: [4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
• PubChem CID: 88894222
• Molecular Formula: C41H49FO7
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.35
• IUPAC Name: [4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
• SMILES: CCCC(OCC1CCC2OC2C1)Oc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC4CC(C)CCC4C(C)C)cc3)cc2)c(F)c1
• InChI: InChI=1S/C41H49FO7/c1-5-6-39(45-24-27-8-20-36-38(22-27)48-36)46-32-17-19-34(35(42)23-32)41(44)47-31-15-13-29(14-16-31)28-9-11-30(12-10-28)40(43)49-37-21-26(4)7-18-33(37)25(2)3/h9-17,19,23,25-27,33,36-39H,5-8,18,20-22,24H2,1-4H3
• InChIKey: VBHDGVHALILCST-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 83.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?

The IUPAC name of [4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate (CID 88894222) is [4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate.

What is the SMILES notation for [4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?

The canonical SMILES for [4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate is CCCC(OCC1CCC2OC2C1)Oc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC4CC(C)CCC4C(C)C)cc3)cc2)c(F)c1.

What is the InChIKey of [4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?

The InChIKey is VBHDGVHALILCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FO7/c1-5-6-39(45-24-27-8-20-36-38(22-27)48-36)46-32-17-19-34(35(42)23-32)41(44)47-31-15-13-29(14-16-31)28-9-11-30(12-10-28)40(43)49-37-21-26(4)7-18-33(37)25(2)3/h9-17,19,23,25-27,33,36-39H,5-8,18,20-22,24H2,1-4H3.

What are the key properties of [4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?

[4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate has a molecular weight of 672.83 g/mol, XLogP of 9.42, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate is sourced from PubChem (CID 88894222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).