3-ethyl-3-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane

C41H47FO5 — CID 58586946

About 3-ethyl-3-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane

3-ethyl-3-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane (PubChem CID 58586946) has the molecular formula C41H47FO5 and a molecular weight of 638.82 g/mol. Its IUPAC name is 3-ethyl-3-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane.

Molecular Properties

• Compound Name: 3-ethyl-3-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane
• PubChem CID: 58586946
• Molecular Formula: C41H47FO5
• Molecular Weight: 638.82 g/mol
• Exact Mass: 638.34
• IUPAC Name: 3-ethyl-3-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane
• SMILES: CCCc1ccc(COc2ccc3c(c2)C(C)c2cc(OCc4ccc(OCCCCOCC5(CC)COC5)cc4)ccc2-3)cc1F
• InChI: InChI=1S/C41H47FO5/c1-4-8-32-12-9-31(21-40(32)42)25-47-35-16-18-37-36-17-15-34(22-38(36)29(3)39(37)23-35)46-24-30-10-13-33(14-11-30)45-20-7-6-19-43-26-41(5-2)27-44-28-41/h9-18,21-23,29H,4-8,19-20,24-28H2,1-3H3
• InChIKey: BJSBVAJNQCIFPS-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.82
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane?

The IUPAC name of 3-ethyl-3-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane (CID 58586946) is 3-ethyl-3-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane.

What is the SMILES notation for 3-ethyl-3-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane?

The canonical SMILES for 3-ethyl-3-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane is CCCc1ccc(COc2ccc3c(c2)C(C)c2cc(OCc4ccc(OCCCCOCC5(CC)COC5)cc4)ccc2-3)cc1F.

What is the InChIKey of 3-ethyl-3-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane?

The InChIKey is BJSBVAJNQCIFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FO5/c1-4-8-32-12-9-31(21-40(32)42)25-47-35-16-18-37-36-17-15-34(22-38(36)29(3)39(37)23-35)46-24-30-10-13-33(14-11-30)45-20-7-6-19-43-26-41(5-2)27-44-28-41/h9-18,21-23,29H,4-8,19-20,24-28H2,1-3H3.

What are the key properties of 3-ethyl-3-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane?

3-ethyl-3-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane has a molecular weight of 638.82 g/mol, XLogP of 9.67, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-3-[4-[4-[[7-[(3-fluoro-4-propylphenyl)methoxy]-9-methyl-9H-fluoren-2-yl]oxymethyl]phenoxy]butoxymethyl]oxetane is sourced from PubChem (CID 58586946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).