[9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate

C40H40F3NO7 — CID 58586800

About [9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate

[9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate (PubChem CID 58586800) has the molecular formula C40H40F3NO7 and a molecular weight of 703.75 g/mol. Its IUPAC name is [9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate.

Molecular Properties

• Compound Name: [9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
• PubChem CID: 58586800
• Molecular Formula: C40H40F3NO7
• Molecular Weight: 703.75 g/mol
• Exact Mass: 703.28
• IUPAC Name: [9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
• SMILES: CCC1c2cc(OC(=O)c3ccc(OCCCCOCC4(CC)COC4)cc3)ccc2-c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc21
• InChI: InChI=1S/C40H40F3NO7/c1-3-32-35-21-27(37(45)44-28-10-14-30(15-11-28)51-40(41,42)43)9-17-33(35)34-18-16-31(22-36(32)34)50-38(46)26-7-12-29(13-8-26)49-20-6-5-19-47-23-39(4-2)24-48-25-39/h7-18,21-22,32H,3-6,19-20,23-25H2,1-2H3,(H,44,45)
• InChIKey: SEKPUYNGGBIQAC-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.75
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate?

The IUPAC name of [9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate (CID 58586800) is [9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate.

What is the SMILES notation for [9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate?

The canonical SMILES for [9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate is CCC1c2cc(OC(=O)c3ccc(OCCCCOCC4(CC)COC4)cc3)ccc2-c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc21.

What is the InChIKey of [9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate?

The InChIKey is SEKPUYNGGBIQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3NO7/c1-3-32-35-21-27(37(45)44-28-10-14-30(15-11-28)51-40(41,42)43)9-17-33(35)34-18-16-31(22-36(32)34)50-38(46)26-7-12-29(13-8-26)49-20-6-5-19-47-23-39(4-2)24-48-25-39/h7-18,21-22,32H,3-6,19-20,23-25H2,1-2H3,(H,44,45).

What are the key properties of [9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate?

[9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate has a molecular weight of 703.75 g/mol, XLogP of 9.18, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate is sourced from PubChem (CID 58586800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).