2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol

C36H38O5 — CID 126703897

About 2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol

2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol (PubChem CID 126703897) has the molecular formula C36H38O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol.

Molecular Properties

• Compound Name: 2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol
• PubChem CID: 126703897
• Molecular Formula: C36H38O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.27
• IUPAC Name: 2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol
• SMILES: C=CC(C)(CC)C(O)OCCOc1ccc(C2(c3ccc(OCCO)cc3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C36H38O5/c1-4-35(3,5-2)34(38)41-25-24-40-29-20-16-27(17-21-29)36(26-14-18-28(19-15-26)39-23-22-37)32-12-8-6-10-30(32)31-11-7-9-13-33(31)36/h4,6-21,34,37-38H,1,5,22-25H2,2-3H3
• InChIKey: DBENSIFGVDZTPZ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol?

The IUPAC name of 2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol (CID 126703897) is 2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol.

What is the SMILES notation for 2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol?

The canonical SMILES for 2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol is C=CC(C)(CC)C(O)OCCOc1ccc(C2(c3ccc(OCCO)cc3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol?

The InChIKey is DBENSIFGVDZTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O5/c1-4-35(3,5-2)34(38)41-25-24-40-29-20-16-27(17-21-29)36(26-14-18-28(19-15-26)39-23-22-37)32-12-8-6-10-30(32)31-11-7-9-13-33(31)36/h4,6-21,34,37-38H,1,5,22-25H2,2-3H3.

What are the key properties of 2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol?

2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol has a molecular weight of 550.70 g/mol, XLogP of 6.74, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-methylbut-3-en-1-ol is sourced from PubChem (CID 126703897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).