methyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate

C13H12F2O6 — CID 87274077

IUPACmethyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate
SMILESCOC(=O)CC(C)OC(=O)Oc1cc(F)c(C=O)c(F)c1
InChIInChI=1S/C13H12F2O6/c1-7(3-12(17)19-2)20-13(18)21-8-4-10(14)9(6-16)11(15)5-8/h4-7H,3H2,1-2H3
InChIKeyFDGNLKDXPGQNKZ-UHFFFAOYSA-N
MW302.23 g/mol
LogP2.24
Rot. Bonds5

About methyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate

methyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate (PubChem CID 87274077) has the molecular formula C13H12F2O6 and a molecular weight of 302.23 g/mol. Its IUPAC name is methyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate
PubChem CID87274077
Molecular FormulaC13H12F2O6
Molecular Weight302.23 g/mol
Exact Mass302.06
IUPAC Namemethyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate
SMILESCOC(=O)CC(C)OC(=O)Oc1cc(F)c(C=O)c(F)c1
InChIInChI=1S/C13H12F2O6/c1-7(3-12(17)19-2)20-13(18)21-8-4-10(14)9(6-16)11(15)5-8/h4-7H,3H2,1-2H3
InChIKeyFDGNLKDXPGQNKZ-UHFFFAOYSA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate?
The IUPAC name of methyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate (CID 87274077) is methyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate.
What is the SMILES notation for methyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate?
The canonical SMILES for methyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate is COC(=O)CC(C)OC(=O)Oc1cc(F)c(C=O)c(F)c1.
What is the InChIKey of methyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate?
The InChIKey is FDGNLKDXPGQNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O6/c1-7(3-12(17)19-2)20-13(18)21-8-4-10(14)9(6-16)11(15)5-8/h4-7H,3H2,1-2H3.
What are the key properties of methyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate?
methyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate has a molecular weight of 302.23 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate is sourced from PubChem (CID 87274077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).