methyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate

C13H14F2O5 — CID 162398706

IUPACmethyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate
SMILESCCOC(=O)C(F)(F)c1ccc(C(=O)OC)cc1OC
InChIInChI=1S/C13H14F2O5/c1-4-20-12(17)13(14,15)9-6-5-8(11(16)19-3)7-10(9)18-2/h5-7H,4H2,1-3H3
InChIKeyHWTYDMJUBNYJAB-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.14
Rot. Bonds5

About methyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate

methyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate (PubChem CID 162398706) has the molecular formula C13H14F2O5 and a molecular weight of 288.25 g/mol. Its IUPAC name is methyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate
PubChem CID162398706
Molecular FormulaC13H14F2O5
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Namemethyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate
SMILESCCOC(=O)C(F)(F)c1ccc(C(=O)OC)cc1OC
InChIInChI=1S/C13H14F2O5/c1-4-20-12(17)13(14,15)9-6-5-8(11(16)19-3)7-10(9)18-2/h5-7H,4H2,1-3H3
InChIKeyHWTYDMJUBNYJAB-UHFFFAOYSA-N
XLogP2.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 9458
3-Methoxybenzoic Acid
CID 11461
3-Methoxyacetophenone
CID 11460
3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799
4-Methyl-m-anisic acid
CID 81579
3-Isopropoxybenzoic acid
CID 586709
m-Acetylphenyl acetate
CID 75563
1-(2-Methoxy-4-methylphenyl)ethanone
CID 9167405
3'-Methoxypropiophenone
CID 584765
3-(Heptyloxy)benzoic acid
CID 14368760
1-(2,5-Bis(2,2,2-trifluoroethoxy)phenyl)ethan-1-one
CID 2736073

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate?
The IUPAC name of methyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate (CID 162398706) is methyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate.
What is the SMILES notation for methyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate?
The canonical SMILES for methyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate is CCOC(=O)C(F)(F)c1ccc(C(=O)OC)cc1OC.
What is the InChIKey of methyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate?
The InChIKey is HWTYDMJUBNYJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O5/c1-4-20-12(17)13(14,15)9-6-5-8(11(16)19-3)7-10(9)18-2/h5-7H,4H2,1-3H3.
What are the key properties of methyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate?
methyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate has a molecular weight of 288.25 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate is sourced from PubChem (CID 162398706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).