5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid

C40H54O10 — CID 153278369

About 5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid

5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid (PubChem CID 153278369) has the molecular formula C40H54O10 and a molecular weight of 694.86 g/mol. Its IUPAC name is 5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid
• PubChem CID: 153278369
• Molecular Formula: C40H54O10
• Molecular Weight: 694.86 g/mol
• Exact Mass: 694.37
• IUPAC Name: 5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid
• SMILES: COCCOCCOCCOc1ccc(C2(CCCCC(=O)O)c3cc(C)ccc3-c3ccc(C)cc32)cc1OCCOCCOCCOC
• InChI: InChI=1S/C40H54O10/c1-30-8-11-33-34-12-9-31(2)28-36(34)40(35(33)27-30,14-6-5-7-39(41)42)32-10-13-37(49-25-23-47-21-19-45-17-15-43-3)38(29-32)50-26-24-48-22-20-46-18-16-44-4/h8-13,27-29H,5-7,14-26H2,1-4H3,(H,41,42)
• InChIKey: LPSNUDGRQSTPHK-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.86
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid?

The IUPAC name of 5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid (CID 153278369) is 5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid.

What is the SMILES notation for 5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid?

The canonical SMILES for 5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid is COCCOCCOCCOc1ccc(C2(CCCCC(=O)O)c3cc(C)ccc3-c3ccc(C)cc32)cc1OCCOCCOCCOC.

What is the InChIKey of 5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid?

The InChIKey is LPSNUDGRQSTPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O10/c1-30-8-11-33-34-12-9-31(2)28-36(34)40(35(33)27-30,14-6-5-7-39(41)42)32-10-13-37(49-25-23-47-21-19-45-17-15-43-3)38(29-32)50-26-24-48-22-20-46-18-16-44-4/h8-13,27-29H,5-7,14-26H2,1-4H3,(H,41,42).

What are the key properties of 5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid?

5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid has a molecular weight of 694.86 g/mol, XLogP of 6.38, 26 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid is sourced from PubChem (CID 153278369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).