9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate

C41H39NO5 — CID 72510660

About 9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate

9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate (PubChem CID 72510660) has the molecular formula C41H39NO5 and a molecular weight of 625.77 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate
• PubChem CID: 72510660
• Molecular Formula: C41H39NO5
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.28
• IUPAC Name: 9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate
• SMILES: CCC(=C(c1ccc(OCCNCCO)cc1)c1ccc(OC(=O)OCC2c3ccccc3-c3ccccc32)cc1)c1ccccc1
• InChI: InChI=1S/C41H39NO5/c1-2-34(29-10-4-3-5-11-29)40(30-16-20-32(21-17-30)45-27-25-42-24-26-43)31-18-22-33(23-19-31)47-41(44)46-28-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h3-23,39,42-43H,2,24-28H2,1H3
• InChIKey: ZRIVGEKBDSEFRF-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate?

The IUPAC name of 9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate (CID 72510660) is 9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate?

The canonical SMILES for 9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate is CCC(=C(c1ccc(OCCNCCO)cc1)c1ccc(OC(=O)OCC2c3ccccc3-c3ccccc32)cc1)c1ccccc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate?

The InChIKey is ZRIVGEKBDSEFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39NO5/c1-2-34(29-10-4-3-5-11-29)40(30-16-20-32(21-17-30)45-27-25-42-24-26-43)31-18-22-33(23-19-31)47-41(44)46-28-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h3-23,39,42-43H,2,24-28H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate?

9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate has a molecular weight of 625.77 g/mol, XLogP of 8.34, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate is sourced from PubChem (CID 72510660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).