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

C34H39O8- — CID 153278367

IUPAC5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
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)/p-1
InChIKeyHZSRFWMLAAZJTJ-UHFFFAOYSA-M
MW575.68 g/mol
LogP4.69
Rot. Bonds17

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

5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate (PubChem CID 153278367) has the molecular formula C34H39O8- and a molecular weight of 575.68 g/mol. Its IUPAC name is 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Name5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
PubChem CID153278367
Molecular FormulaC34H39O8-
Molecular Weight575.68 g/mol
Exact Mass575.27
IUPAC Name5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
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)/p-1
InChIKeyHZSRFWMLAAZJTJ-UHFFFAOYSA-M
XLogP4.69
TPSA114.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 153278368
5-[9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]pentanoic acid
CID 153278369
cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide
CID 167427973
cesium;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(2,7,9-trimethylfluoren-9-yl)benzoate
CID 162115444
ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate
CID 58078177
5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid
CID 59184145
1-[2-(2-methoxyethoxy)ethoxy]-2,4-dimethylbenzene
CID 64764967
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium
CID 153278370
5-[2-[4-(N-[7-(N-[4-[9-[3-carboxy-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-9-[3-carboxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-7-phenylfluoren-2-yl]phenyl]-4-methylanilino)-9,9-dioctylfluoren-2-yl]-4-methylanilino)phenyl]-9-[3-carboxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-7-phenylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoic acid
CID 164738594
5-(4-methyl-2-sulfamoylphenoxy)pentanoic acid
CID 43342428
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid
CID 90352014

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]benzoate?
The IUPAC name of 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate (CID 153278367) is 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate.
What is the SMILES notation for 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate?
The canonical SMILES for 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate 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]benzoate?
The InChIKey is HZSRFWMLAAZJTJ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate?
5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate has a molecular weight of 575.68 g/mol, XLogP of 4.69, 17 rotatable bonds, 1 hydrogen bond donors, and 7 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]benzoate is sourced from PubChem (CID 153278367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).