3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane

C39H41F3O4 — CID 71094060

About 3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane

3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane (PubChem CID 71094060) has the molecular formula C39H41F3O4 and a molecular weight of 630.75 g/mol. Its IUPAC name is 3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane.

Molecular Properties

• Compound Name: 3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane
• PubChem CID: 71094060
• Molecular Formula: C39H41F3O4
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.30
• IUPAC Name: 3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane
• SMILES: CCC1(COCCCCCCOc2ccc(-c3ccc4c(c3)C(C)c3cc(-c5ccc(OC(F)(F)F)cc5)ccc3-4)cc2)COC1
• InChI: InChI=1S/C39H41F3O4/c1-3-38(25-44-26-38)24-43-20-6-4-5-7-21-45-32-14-8-28(9-15-32)30-12-18-34-35-19-13-31(23-37(35)27(2)36(34)22-30)29-10-16-33(17-11-29)46-39(40,41)42/h8-19,22-23,27H,3-7,20-21,24-26H2,1-2H3
• InChIKey: SJFWQRWVMSOKSP-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane?

The IUPAC name of 3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane (CID 71094060) is 3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane.

What is the SMILES notation for 3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane?

The canonical SMILES for 3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane is CCC1(COCCCCCCOc2ccc(-c3ccc4c(c3)C(C)c3cc(-c5ccc(OC(F)(F)F)cc5)ccc3-4)cc2)COC1.

What is the InChIKey of 3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane?

The InChIKey is SJFWQRWVMSOKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3O4/c1-3-38(25-44-26-38)24-43-20-6-4-5-7-21-45-32-14-8-28(9-15-32)30-12-18-34-35-19-13-31(23-37(35)27(2)36(34)22-30)29-10-16-33(17-11-29)46-39(40,41)42/h8-19,22-23,27H,3-7,20-21,24-26H2,1-2H3.

What are the key properties of 3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane?

3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane has a molecular weight of 630.75 g/mol, XLogP of 10.43, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-3-[6-[4-[9-methyl-7-[4-(trifluoromethoxy)phenyl]-9H-fluoren-2-yl]phenoxy]hexoxymethyl]oxetane is sourced from PubChem (CID 71094060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).