3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate

C13H13F2O6- — CID 156684668

IUPAC3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate
SMILESCCOCOc1ccc(C(=O)OCC(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C13H14F2O6/c1-2-19-8-21-10-5-3-9(4-6-10)11(16)20-7-13(14,15)12(17)18/h3-6H,2,7-8H2,1H3,(H,17,18)/p-1
InChIKeyYVJIWSRCGJMOQF-UHFFFAOYSA-M
MW303.24 g/mol
LogP0.60
Rot. Bonds8

About 3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate

3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate (PubChem CID 156684668) has the molecular formula C13H13F2O6- and a molecular weight of 303.24 g/mol. Its IUPAC name is 3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate.

Molecular Properties

Compound Name3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate
PubChem CID156684668
Molecular FormulaC13H13F2O6-
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate
SMILESCCOCOc1ccc(C(=O)OCC(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C13H14F2O6/c1-2-19-8-21-10-5-3-9(4-6-10)11(16)20-7-13(14,15)12(17)18/h3-6H,2,7-8H2,1H3,(H,17,18)/p-1
InChIKeyYVJIWSRCGJMOQF-UHFFFAOYSA-M
XLogP0.60
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
CID 156684731
2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate
CID 156684600
methoxymethyl 4-(methoxymethoxy)benzoate
CID 142723008
2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate
CID 21180058
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate
CID 154730109
2-ethoxyethyl 4-ethoxybenzenecarboperoxoate
CID 173265434
S-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate
CID 167527717
[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
CID 101052638
propyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)benzoate
CID 100925132

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate?
The IUPAC name of 3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate (CID 156684668) is 3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate.
What is the SMILES notation for 3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate?
The canonical SMILES for 3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate is CCOCOc1ccc(C(=O)OCC(F)(F)C(=O)[O-])cc1.
What is the InChIKey of 3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate?
The InChIKey is YVJIWSRCGJMOQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14F2O6/c1-2-19-8-21-10-5-3-9(4-6-10)11(16)20-7-13(14,15)12(17)18/h3-6H,2,7-8H2,1H3,(H,17,18)/p-1.
What are the key properties of 3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate?
3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate has a molecular weight of 303.24 g/mol, XLogP of 0.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate is sourced from PubChem (CID 156684668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).