[1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate

C17H22F2O5 — CID 90805539

IUPAC[1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC(OC(=O)CCC)C(C)(O)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2O5/c1-4-6-14(20)23-16(24-15(21)7-5-2)17(3,22)12-9-8-11(18)10-13(12)19/h8-10,16,22H,4-7H2,1-3H3
InChIKeyXWGGWASSKOPODO-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.18
Rot. Bonds8

About [1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate

[1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate (PubChem CID 90805539) has the molecular formula C17H22F2O5 and a molecular weight of 344.35 g/mol. Its IUPAC name is [1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate
PubChem CID90805539
Molecular FormulaC17H22F2O5
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC Name[1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC(OC(=O)CCC)C(C)(O)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2O5/c1-4-6-14(20)23-16(24-15(21)7-5-2)17(3,22)12-9-8-11(18)10-13(12)19/h8-10,16,22H,4-7H2,1-3H3
InChIKeyXWGGWASSKOPODO-UHFFFAOYSA-N
XLogP3.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
CID 70194630
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
[2-(2,4-difluorophenyl)-2-hydroxy-3-propanoyloxypropyl] propanoate
CID 15463463
2-(2,4-difluorophenyl)-2-ethylbutanoic acid
CID 64560988
ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
CID 67025344
[(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate
CID 139531450
ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
CID 117047913
2,4-difluoro-1-(2-methylpentan-2-yl)benzene
CID 126704363
2-(2,4-difluorophenyl)propane-1,2-diol
CID 22107607
ethyl 2-(2,4-difluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62364969
(2-bromo-4-fluorophenyl) butanoate
CID 537734
(2-chloro-4-fluorophenyl) butanoate
CID 151885359

Frequently Asked Questions

What is the IUPAC name of [1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate?
The IUPAC name of [1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate (CID 90805539) is [1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate.
What is the SMILES notation for [1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate?
The canonical SMILES for [1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate is CCCC(=O)OC(OC(=O)CCC)C(C)(O)c1ccc(F)cc1F.
What is the InChIKey of [1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate?
The InChIKey is XWGGWASSKOPODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O5/c1-4-6-14(20)23-16(24-15(21)7-5-2)17(3,22)12-9-8-11(18)10-13(12)19/h8-10,16,22H,4-7H2,1-3H3.
What are the key properties of [1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate?
[1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate has a molecular weight of 344.35 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate is sourced from PubChem (CID 90805539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).