[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate

C34H37NO5 — CID 58586922

About [4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate

[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate (PubChem CID 58586922) has the molecular formula C34H37NO5 and a molecular weight of 539.67 g/mol. Its IUPAC name is [4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate
• PubChem CID: 58586922
• Molecular Formula: C34H37NO5
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.27
• IUPAC Name: [4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate
• SMILES: [C-]#[N+]c1ccc2c(c1)C(C)c1cc(C(=O)Oc3ccc(OCCCCCCOCC4(CC)COC4)cc3)ccc1-2
• InChI: InChI=1S/C34H37NO5/c1-4-34(22-38-23-34)21-37-17-7-5-6-8-18-39-27-11-13-28(14-12-27)40-33(36)25-9-15-29-30-16-10-26(35-3)20-32(30)24(2)31(29)19-25/h9-16,19-20,24H,4-8,17-18,21-23H2,1-2H3
• InChIKey: FHOAGDATRZKJRN-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 58.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate?

The IUPAC name of [4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate (CID 58586922) is [4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate.

What is the SMILES notation for [4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate?

The canonical SMILES for [4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate is [C-]#[N+]c1ccc2c(c1)C(C)c1cc(C(=O)Oc3ccc(OCCCCCCOCC4(CC)COC4)cc3)ccc1-2.

What is the InChIKey of [4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate?

The InChIKey is FHOAGDATRZKJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO5/c1-4-34(22-38-23-34)21-37-17-7-5-6-8-18-39-27-11-13-28(14-12-27)40-33(36)25-9-15-29-30-16-10-26(35-3)20-32(30)24(2)31(29)19-25/h9-16,19-20,24H,4-8,17-18,21-23H2,1-2H3.

What are the key properties of [4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate?

[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate has a molecular weight of 539.67 g/mol, XLogP of 7.97, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate is sourced from PubChem (CID 58586922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).