[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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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).