3-[6-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]hexoxymethyl]-3-methyloxetane

C42H47NO3 — CID 58586815

About 3-[6-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]hexoxymethyl]-3-methyloxetane

3-[6-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]hexoxymethyl]-3-methyloxetane (PubChem CID 58586815) has the molecular formula C42H47NO3 and a molecular weight of 613.84 g/mol. Its IUPAC name is 3-[6-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]hexoxymethyl]-3-methyloxetane.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]hexoxymethyl]-3-methyloxetane
• PubChem CID: 58586815
• Molecular Formula: C42H47NO3
• Molecular Weight: 613.84 g/mol
• Exact Mass: 613.36
• IUPAC Name: 3-[6-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]hexoxymethyl]-3-methyloxetane
• SMILES: [C-]#[N+]c1ccc(CCc2ccc3c(c2)C(C)c2cc(CCc4ccc(OCCCCCCOCC5(C)COC5)cc4)ccc2-3)cc1
• InChI: InChI=1S/C42H47NO3/c1-31-40-26-34(10-8-32-12-18-36(43-3)19-13-32)16-22-38(40)39-23-17-35(27-41(31)39)11-9-33-14-20-37(21-15-33)46-25-7-5-4-6-24-44-28-42(2)29-45-30-42/h12-23,26-27,31H,4-11,24-25,28-30H2,1-2H3
• InChIKey: GOMUIWQUQICASM-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 32.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]hexoxymethyl]-3-methyloxetane (CID 58586815) is 3-[6-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]hexoxymethyl]-3-methyloxetane.

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

The canonical SMILES for 3-[6-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]hexoxymethyl]-3-methyloxetane is [C-]#[N+]c1ccc(CCc2ccc3c(c2)C(C)c2cc(CCc4ccc(OCCCCCCOCC5(C)COC5)cc4)ccc2-3)cc1.

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

The InChIKey is GOMUIWQUQICASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47NO3/c1-31-40-26-34(10-8-32-12-18-36(43-3)19-13-32)16-22-38(40)39-23-17-35(27-41(31)39)11-9-33-14-20-37(21-15-33)46-25-7-5-4-6-24-44-28-42(2)29-45-30-42/h12-23,26-27,31H,4-11,24-25,28-30H2,1-2H3.

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

3-[6-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]hexoxymethyl]-3-methyloxetane has a molecular weight of 613.84 g/mol, XLogP of 9.93, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]hexoxymethyl]-3-methyloxetane is sourced from PubChem (CID 58586815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).