[7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate

C50H56F2O10 — CID 88957940

About [7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate

[7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate (PubChem CID 88957940) has the molecular formula C50H56F2O10 and a molecular weight of 854.98 g/mol. Its IUPAC name is [7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate.

Molecular Properties

• Compound Name: [7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate
• PubChem CID: 88957940
• Molecular Formula: C50H56F2O10
• Molecular Weight: 854.98 g/mol
• Exact Mass: 854.38
• IUPAC Name: [7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate
• SMILES: CCCC(OCC1CCC(O)CC1)Oc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OC(CCC)OCC5CCC6OC6C5)cc4F)ccc2-3)c(F)c1
• InChI: InChI=1S/C50H56F2O10/c1-4-6-47(56-27-30-8-11-32(53)12-9-30)58-35-15-19-39(43(51)25-35)49(54)60-33-13-17-37-38-18-14-34(24-42(38)29(3)41(37)23-33)61-50(55)40-20-16-36(26-44(40)52)59-48(7-5-2)57-28-31-10-21-45-46(22-31)62-45/h13-20,23-26,29-32,45-48,53H,4-12,21-22,27-28H2,1-3H3
• InChIKey: WBTDEXRTAJXATO-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.98
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate?

The IUPAC name of [7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate (CID 88957940) is [7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate.

What is the SMILES notation for [7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate?

The canonical SMILES for [7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate is CCCC(OCC1CCC(O)CC1)Oc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OC(CCC)OCC5CCC6OC6C5)cc4F)ccc2-3)c(F)c1.

What is the InChIKey of [7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate?

The InChIKey is WBTDEXRTAJXATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56F2O10/c1-4-6-47(56-27-30-8-11-32(53)12-9-30)58-35-15-19-39(43(51)25-35)49(54)60-33-13-17-37-38-18-14-34(24-42(38)29(3)41(37)23-33)61-50(55)40-20-16-36(26-44(40)52)59-48(7-5-2)57-28-31-10-21-45-46(22-31)62-45/h13-20,23-26,29-32,45-48,53H,4-12,21-22,27-28H2,1-3H3.

What are the key properties of [7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate?

[7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate has a molecular weight of 854.98 g/mol, XLogP of 10.70, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate is sourced from PubChem (CID 88957940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).