[2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate

C17H22F2O5 — CID 70194630

IUPAC[2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(OC(=O)C(C)C)C(C)(O)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2O5/c1-9(2)14(20)23-16(24-15(21)10(3)4)17(5,22)12-7-6-11(18)8-13(12)19/h6-10,16,22H,1-5H3
InChIKeyHMONISUAUBMBOB-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.90
Rot. Bonds6

About [2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate

[2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate (PubChem CID 70194630) has the molecular formula C17H22F2O5 and a molecular weight of 344.35 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
PubChem CID70194630
Molecular FormulaC17H22F2O5
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC Name[2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(OC(=O)C(C)C)C(C)(O)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2O5/c1-9(2)14(20)23-16(24-15(21)10(3)4)17(5,22)12-7-6-11(18)8-13(12)19/h6-10,16,22H,1-5H3
InChIKeyHMONISUAUBMBOB-UHFFFAOYSA-N
XLogP2.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.90
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 [2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The IUPAC name of [2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate (CID 70194630) is [2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The canonical SMILES for [2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate is CC(C)C(=O)OC(OC(=O)C(C)C)C(C)(O)c1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The InChIKey is HMONISUAUBMBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O5/c1-9(2)14(20)23-16(24-15(21)10(3)4)17(5,22)12-7-6-11(18)8-13(12)19/h6-10,16,22H,1-5H3.
What are the key properties of [2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
[2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate has a molecular weight of 344.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate is sourced from PubChem (CID 70194630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).