2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol

C43H34O4 — CID 171457332

About 2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol

2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol (PubChem CID 171457332) has the molecular formula C43H34O4 and a molecular weight of 614.74 g/mol. Its IUPAC name is 2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol
• PubChem CID: 171457332
• Molecular Formula: C43H34O4
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.25
• IUPAC Name: 2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol
• SMILES: OCCOc1ccc(C2(c3ccc(OCCO)cc3)c3ccccc3-c3ccc(-c4ccc(C#Cc5ccccc5)cc4)cc32)cc1
• InChI: InChI=1S/C43H34O4/c44-26-28-46-37-21-17-35(18-22-37)43(36-19-23-38(24-20-36)47-29-27-45)41-9-5-4-8-39(41)40-25-16-34(30-42(40)43)33-14-12-32(13-15-33)11-10-31-6-2-1-3-7-31/h1-9,12-25,30,44-45H,26-29H2
• InChIKey: AMEYHGDNYMHGEV-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol?

The IUPAC name of 2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol (CID 171457332) is 2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol.

What is the SMILES notation for 2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol?

The canonical SMILES for 2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol is OCCOc1ccc(C2(c3ccc(OCCO)cc3)c3ccccc3-c3ccc(-c4ccc(C#Cc5ccccc5)cc4)cc32)cc1.

What is the InChIKey of 2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol?

The InChIKey is AMEYHGDNYMHGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34O4/c44-26-28-46-37-21-17-35(18-22-37)43(36-19-23-38(24-20-36)47-29-27-45)41-9-5-4-8-39(41)40-25-16-34(30-42(40)43)33-14-12-32(13-15-33)11-10-31-6-2-1-3-7-31/h1-9,12-25,30,44-45H,26-29H2.

What are the key properties of 2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol?

2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol has a molecular weight of 614.74 g/mol, XLogP of 7.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol is sourced from PubChem (CID 171457332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).