5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid

C34H40O8 — CID 153278368

About 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid

5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid (PubChem CID 153278368) has the molecular formula C34H40O8 and a molecular weight of 576.69 g/mol. Its IUPAC name is 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
• PubChem CID: 153278368
• Molecular Formula: C34H40O8
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.27
• IUPAC Name: 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
• SMILES: COCCOCCOCCOc1ccc(C2(CCCCC(=O)O)c3cc(C)ccc3-c3ccc(C)cc32)cc1C(=O)O
• InChI: InChI=1S/C34H40O8/c1-23-7-10-26-27-11-8-24(2)21-30(27)34(29(26)20-23,13-5-4-6-32(35)36)25-9-12-31(28(22-25)33(37)38)42-19-18-41-17-16-40-15-14-39-3/h7-12,20-22H,4-6,13-19H2,1-3H3,(H,35,36)(H,37,38)
• InChIKey: HZSRFWMLAAZJTJ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid?

The IUPAC name of 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid (CID 153278368) is 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid.

What is the SMILES notation for 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid?

The canonical SMILES for 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid is COCCOCCOCCOc1ccc(C2(CCCCC(=O)O)c3cc(C)ccc3-c3ccc(C)cc32)cc1C(=O)O.

What is the InChIKey of 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid?

The InChIKey is HZSRFWMLAAZJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O8/c1-23-7-10-26-27-11-8-24(2)21-30(27)34(29(26)20-23,13-5-4-6-32(35)36)25-9-12-31(28(22-25)33(37)38)42-19-18-41-17-16-40-15-14-39-3/h7-12,20-22H,4-6,13-19H2,1-3H3,(H,35,36)(H,37,38).

What are the key properties of 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid?

5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid has a molecular weight of 576.69 g/mol, XLogP of 6.02, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid is sourced from PubChem (CID 153278368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).