4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid

C26H27F3O11 — CID 154993898

IUPAC4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid
SMILESCOc1cc(C(=O)OCCCC(=O)O)cc(OCc2cc(C(=O)OCCCC(=O)O)cc(C(F)(F)F)c2)c1OC
InChIInChI=1S/C26H27F3O11/c1-36-19-12-17(25(35)39-8-4-6-22(32)33)13-20(23(19)37-2)40-14-15-9-16(11-18(10-15)26(27,28)29)24(34)38-7-3-5-21(30)31/h9-13H,3-8,14H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyWTOBGPZOEPITSW-UHFFFAOYSA-N
MW572.49 g/mol
LogP4.34
Rot. Bonds15

About 4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid

4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid (PubChem CID 154993898) has the molecular formula C26H27F3O11 and a molecular weight of 572.49 g/mol. Its IUPAC name is 4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid
PubChem CID154993898
Molecular FormulaC26H27F3O11
Molecular Weight572.49 g/mol
Exact Mass572.15
IUPAC Name4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid
SMILESCOc1cc(C(=O)OCCCC(=O)O)cc(OCc2cc(C(=O)OCCCC(=O)O)cc(C(F)(F)F)c2)c1OC
InChIInChI=1S/C26H27F3O11/c1-36-19-12-17(25(35)39-8-4-6-22(32)33)13-20(23(19)37-2)40-14-15-9-16(11-18(10-15)26(27,28)29)24(34)38-7-3-5-21(30)31/h9-13H,3-8,14H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyWTOBGPZOEPITSW-UHFFFAOYSA-N
XLogP4.34
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
CID 126727259
4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride
CID 159677080
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525997
4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013526
3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate
CID 170609272
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
(2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate
CID 8013600

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid?
The IUPAC name of 4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid (CID 154993898) is 4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid.
What is the SMILES notation for 4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid?
The canonical SMILES for 4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid is COc1cc(C(=O)OCCCC(=O)O)cc(OCc2cc(C(=O)OCCCC(=O)O)cc(C(F)(F)F)c2)c1OC.
What is the InChIKey of 4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid?
The InChIKey is WTOBGPZOEPITSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O11/c1-36-19-12-17(25(35)39-8-4-6-22(32)33)13-20(23(19)37-2)40-14-15-9-16(11-18(10-15)26(27,28)29)24(34)38-7-3-5-21(30)31/h9-13H,3-8,14H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid?
4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid has a molecular weight of 572.49 g/mol, XLogP of 4.34, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid is sourced from PubChem (CID 154993898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).