3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate

C35H49NO8 — CID 158788548

About 3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate

3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate (PubChem CID 158788548) has the molecular formula C35H49NO8 and a molecular weight of 611.78 g/mol. Its IUPAC name is 3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate.

Molecular Properties

• Compound Name: 3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate
• PubChem CID: 158788548
• Molecular Formula: C35H49NO8
• Molecular Weight: 611.78 g/mol
• Exact Mass: 611.35
• IUPAC Name: 3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate
• SMILES: CCNC(=O)OCCCC1c2cc(C(=O)CCCOCCCCO)ccc2-c2ccc(C(=O)CCCOCCCOC)cc21
• InChI: InChI=1S/C35H49NO8/c1-3-36-35(40)44-23-6-10-28-31-24-26(33(38)11-7-20-42-19-5-4-17-37)13-15-29(31)30-16-14-27(25-32(28)30)34(39)12-8-21-43-22-9-18-41-2/h13-16,24-25,28,37H,3-12,17-23H2,1-2H3,(H,36,40)
• InChIKey: IRZGLHBBTDDPOE-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.78
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate?

The IUPAC name of 3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate (CID 158788548) is 3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate.

What is the SMILES notation for 3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate?

The canonical SMILES for 3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate is CCNC(=O)OCCCC1c2cc(C(=O)CCCOCCCCO)ccc2-c2ccc(C(=O)CCCOCCCOC)cc21.

What is the InChIKey of 3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate?

The InChIKey is IRZGLHBBTDDPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO8/c1-3-36-35(40)44-23-6-10-28-31-24-26(33(38)11-7-20-42-19-5-4-17-37)13-15-29(31)30-16-14-27(25-32(28)30)34(39)12-8-21-43-22-9-18-41-2/h13-16,24-25,28,37H,3-12,17-23H2,1-2H3,(H,36,40).

What are the key properties of 3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate?

3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate has a molecular weight of 611.78 g/mol, XLogP of 6.09, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate is sourced from PubChem (CID 158788548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).