methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate

C13H14F2O5 — CID 134649355

IUPACmethyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)CCc1cccc(OC(F)F)c1C(=O)OC
InChIInChI=1S/C13H14F2O5/c1-18-10(16)7-6-8-4-3-5-9(20-13(14)15)11(8)12(17)19-2/h3-5,13H,6-7H2,1-2H3
InChIKeyVGWISIYWDOOKNR-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.18
Rot. Bonds6

About methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate

methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate (PubChem CID 134649355) has the molecular formula C13H14F2O5 and a molecular weight of 288.25 g/mol. Its IUPAC name is methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate
PubChem CID134649355
Molecular FormulaC13H14F2O5
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Namemethyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)CCc1cccc(OC(F)F)c1C(=O)OC
InChIInChI=1S/C13H14F2O5/c1-18-10(16)7-6-8-4-3-5-9(20-13(14)15)11(8)12(17)19-2/h3-5,13H,6-7H2,1-2H3
InChIKeyVGWISIYWDOOKNR-UHFFFAOYSA-N
XLogP2.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3-(difluoromethoxy)-2-fluorophenyl]propanoate
CID 134634567
methyl 3-[3-(difluoromethoxy)-2-hydroxyphenyl]propanoate
CID 134634568
methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate
CID 134649446
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507
methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
CID 595445
methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate
CID 134634458
methyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate
CID 134649354
ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate
CID 134632496
methyl 2,3-dibromo-6-(difluoromethoxy)benzoate
CID 134648331
methyl 3-[4-(difluoromethoxy)-2-hydroxyphenyl]propanoate
CID 134634678
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111865272
ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate
CID 142516862

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate?
The IUPAC name of methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate (CID 134649355) is methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate?
The canonical SMILES for methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate is COC(=O)CCc1cccc(OC(F)F)c1C(=O)OC.
What is the InChIKey of methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate?
The InChIKey is VGWISIYWDOOKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O5/c1-18-10(16)7-6-8-4-3-5-9(20-13(14)15)11(8)12(17)19-2/h3-5,13H,6-7H2,1-2H3.
What are the key properties of methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate?
methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate has a molecular weight of 288.25 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134649355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).