methyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate

C13H14F2O5 — CID 134649354

IUPACmethyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)CCc1ccc(C(=O)OC)c(OC(F)F)c1
InChIInChI=1S/C13H14F2O5/c1-18-11(16)6-4-8-3-5-9(12(17)19-2)10(7-8)20-13(14)15/h3,5,7,13H,4,6H2,1-2H3
InChIKeyCPXCEJBTCZZBEQ-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.18
Rot. Bonds6

About methyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate

methyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate (PubChem CID 134649354) has the molecular formula C13H14F2O5 and a molecular weight of 288.25 g/mol. Its IUPAC name is methyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate
PubChem CID134649354
Molecular FormulaC13H14F2O5
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Namemethyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)CCc1ccc(C(=O)OC)c(OC(F)F)c1
InChIInChI=1S/C13H14F2O5/c1-18-11(16)6-4-8-3-5-9(12(17)19-2)10(7-8)20-13(14)15/h3,5,7,13H,4,6H2,1-2H3
InChIKeyCPXCEJBTCZZBEQ-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

ethyl 3-[3-(difluoromethoxy)-4-hydroxyphenyl]propanoate
CID 134632501
methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate
CID 134649355
ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
CID 134632500
3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one
CID 134624355
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
CID 134632499
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
ethyl 3-[4-(difluoromethoxy)-3-hydroxyphenyl]propanoate
CID 134632626
methyl 3-(3-ethoxy-4-propan-2-yloxyphenyl)propanoate
CID 82186161
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
methyl 3-[3-(difluoromethoxy)-2-hydroxyphenyl]propanoate
CID 134634568
methyl 3-[3-(difluoromethoxy)-2-fluorophenyl]propanoate
CID 134634567
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate?
The IUPAC name of methyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate (CID 134649354) is methyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate?
The canonical SMILES for methyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate is COC(=O)CCc1ccc(C(=O)OC)c(OC(F)F)c1.
What is the InChIKey of methyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate?
The InChIKey is CPXCEJBTCZZBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O5/c1-18-11(16)6-4-8-3-5-9(12(17)19-2)10(7-8)20-13(14)15/h3,5,7,13H,4,6H2,1-2H3.
What are the key properties of methyl 2-(difluoromethoxy)-4-(3-methoxy-3-oxopropyl)benzoate?
methyl 2-(difluoromethoxy)-4-(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)-4-(3-methoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134649354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).