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

C34H40O8 — CID 153278368

IUPAC5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
SMILESCOCCOCCOCCOc1ccc(C2(CCCCC(=O)O)c3cc(C)ccc3-c3ccc(C)cc32)cc1C(=O)O
InChIInChI=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)
InChIKeyHZSRFWMLAAZJTJ-UHFFFAOYSA-N
MW576.69 g/mol
LogP6.02
Rot. Bonds17

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 Name5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
PubChem CID153278368
Molecular FormulaC34H40O8
Molecular Weight576.69 g/mol
Exact Mass576.27
IUPAC Name5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
SMILESCOCCOCCOCCOc1ccc(C2(CCCCC(=O)O)c3cc(C)ccc3-c3ccc(C)cc32)cc1C(=O)O
InChIInChI=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)
InChIKeyHZSRFWMLAAZJTJ-UHFFFAOYSA-N
XLogP6.02
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).