3-ethyl-3-[6-[[9-methyl-7-[2-(4-octoxyphenyl)ethynyl]-9H-fluoren-2-yl]oxy]hexoxymethyl]oxetane

C42H54O4 — CID 58586897

About 3-ethyl-3-[6-[[9-methyl-7-[2-(4-octoxyphenyl)ethynyl]-9H-fluoren-2-yl]oxy]hexoxymethyl]oxetane

3-ethyl-3-[6-[[9-methyl-7-[2-(4-octoxyphenyl)ethynyl]-9H-fluoren-2-yl]oxy]hexoxymethyl]oxetane (PubChem CID 58586897) has the molecular formula C42H54O4 and a molecular weight of 622.89 g/mol. Its IUPAC name is 3-ethyl-3-[6-[[9-methyl-7-[2-(4-octoxyphenyl)ethynyl]-9H-fluoren-2-yl]oxy]hexoxymethyl]oxetane.

Molecular Properties

• Compound Name: 3-ethyl-3-[6-[[9-methyl-7-[2-(4-octoxyphenyl)ethynyl]-9H-fluoren-2-yl]oxy]hexoxymethyl]oxetane
• PubChem CID: 58586897
• Molecular Formula: C42H54O4
• Molecular Weight: 622.89 g/mol
• Exact Mass: 622.40
• IUPAC Name: 3-ethyl-3-[6-[[9-methyl-7-[2-(4-octoxyphenyl)ethynyl]-9H-fluoren-2-yl]oxy]hexoxymethyl]oxetane
• SMILES: CCCCCCCCOc1ccc(C#Cc2ccc3c(c2)C(C)c2cc(OCCCCCCOCC4(CC)COC4)ccc2-3)cc1
• InChI: InChI=1S/C42H54O4/c1-4-6-7-8-9-13-26-45-36-20-17-34(18-21-36)15-16-35-19-23-38-39-24-22-37(29-41(39)33(3)40(38)28-35)46-27-14-11-10-12-25-43-30-42(5-2)31-44-32-42/h17-24,28-29,33H,4-14,25-27,30-32H2,1-3H3
• InChIKey: MYPCZFQCKBEVKX-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.89
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-3-[6-[[9-methyl-7-[2-(4-octoxyphenyl)ethynyl]-9H-fluoren-2-yl]oxy]hexoxymethyl]oxetane (CID 58586897) is 3-ethyl-3-[6-[[9-methyl-7-[2-(4-octoxyphenyl)ethynyl]-9H-fluoren-2-yl]oxy]hexoxymethyl]oxetane.

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

The canonical SMILES for 3-ethyl-3-[6-[[9-methyl-7-[2-(4-octoxyphenyl)ethynyl]-9H-fluoren-2-yl]oxy]hexoxymethyl]oxetane is CCCCCCCCOc1ccc(C#Cc2ccc3c(c2)C(C)c2cc(OCCCCCCOCC4(CC)COC4)ccc2-3)cc1.

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

The InChIKey is MYPCZFQCKBEVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O4/c1-4-6-7-8-9-13-26-45-36-20-17-34(18-21-36)15-16-35-19-23-38-39-24-22-37(29-41(39)33(3)40(38)28-35)46-27-14-11-10-12-25-43-30-42(5-2)31-44-32-42/h17-24,28-29,33H,4-14,25-27,30-32H2,1-3H3.

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

3-ethyl-3-[6-[[9-methyl-7-[2-(4-octoxyphenyl)ethynyl]-9H-fluoren-2-yl]oxy]hexoxymethyl]oxetane has a molecular weight of 622.89 g/mol, XLogP of 10.34, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-3-[6-[[9-methyl-7-[2-(4-octoxyphenyl)ethynyl]-9H-fluoren-2-yl]oxy]hexoxymethyl]oxetane is sourced from PubChem (CID 58586897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).