2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane

C38H39NO3 — CID 58586900

About 2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane

2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane (PubChem CID 58586900) has the molecular formula C38H39NO3 and a molecular weight of 557.73 g/mol. Its IUPAC name is 2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane
• PubChem CID: 58586900
• Molecular Formula: C38H39NO3
• Molecular Weight: 557.73 g/mol
• Exact Mass: 557.29
• IUPAC Name: 2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane
• SMILES: [C-]#[N+]c1ccc(CCc2ccc3c(c2)C(C)c2cc(CCc4ccc(OCCCCOCC5CO5)cc4)ccc2-3)cc1
• InChI: InChI=1S/C38H39NO3/c1-27-37-23-30(7-5-28-9-15-32(39-2)16-10-28)13-19-35(37)36-20-14-31(24-38(27)36)8-6-29-11-17-33(18-12-29)41-22-4-3-21-40-25-34-26-42-34/h9-20,23-24,27,34H,3-8,21-22,25-26H2,1H3
• InChIKey: BCPXSCQWACEXFC-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 35.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.73
LogP ≤ 5	8.51
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane?

The IUPAC name of 2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane (CID 58586900) is 2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane.

What is the SMILES notation for 2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane?

The canonical SMILES for 2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane is [C-]#[N+]c1ccc(CCc2ccc3c(c2)C(C)c2cc(CCc4ccc(OCCCCOCC5CO5)cc4)ccc2-3)cc1.

What is the InChIKey of 2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane?

The InChIKey is BCPXSCQWACEXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO3/c1-27-37-23-30(7-5-28-9-15-32(39-2)16-10-28)13-19-35(37)36-20-14-31(24-38(27)36)8-6-29-11-17-33(18-12-29)41-22-4-3-21-40-25-34-26-42-34/h9-20,23-24,27,34H,3-8,21-22,25-26H2,1H3.

What are the key properties of 2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane?

2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane has a molecular weight of 557.73 g/mol, XLogP of 8.51, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane is sourced from PubChem (CID 58586900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).