ethyl 2-(difluoromethoxy)-6-propanoylbenzoate

C13H14F2O4 — CID 134643032

IUPACethyl 2-(difluoromethoxy)-6-propanoylbenzoate
SMILESCCOC(=O)c1c(OC(F)F)cccc1C(=O)CC
InChIInChI=1S/C13H14F2O4/c1-3-9(16)8-6-5-7-10(19-13(14)15)11(8)12(17)18-4-2/h5-7,13H,3-4H2,1-2H3
InChIKeyPTHUPFSLLYGXJV-UHFFFAOYSA-N
MW272.25 g/mol
LogP3.06
Rot. Bonds6

About ethyl 2-(difluoromethoxy)-6-propanoylbenzoate

ethyl 2-(difluoromethoxy)-6-propanoylbenzoate (PubChem CID 134643032) has the molecular formula C13H14F2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is ethyl 2-(difluoromethoxy)-6-propanoylbenzoate.

Molecular Properties

Compound Nameethyl 2-(difluoromethoxy)-6-propanoylbenzoate
PubChem CID134643032
Molecular FormulaC13H14F2O4
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Nameethyl 2-(difluoromethoxy)-6-propanoylbenzoate
SMILESCCOC(=O)c1c(OC(F)F)cccc1C(=O)CC
InChIInChI=1S/C13H14F2O4/c1-3-9(16)8-6-5-7-10(19-13(14)15)11(8)12(17)18-4-2/h5-7,13H,3-4H2,1-2H3
InChIKeyPTHUPFSLLYGXJV-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-iodo-6-propanoylbenzoate
CID 134641127
ethyl 3-methoxy-2-propanoylbenzoate
CID 134642585
ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134641337
ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate
CID 18434803
ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate
CID 134643009
2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile
CID 118842906
ethyl 2-(difluoromethoxy)-3-fluorobenzoate
CID 170997086
ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate
CID 171011065
ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate
CID 141065908
ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16600824
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
diethyl 5-[[2-(difluoromethoxy)benzoyl]amino]benzene-1,3-dicarboxylate
CID 26206682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(difluoromethoxy)-6-propanoylbenzoate?
The IUPAC name of ethyl 2-(difluoromethoxy)-6-propanoylbenzoate (CID 134643032) is ethyl 2-(difluoromethoxy)-6-propanoylbenzoate.
What is the SMILES notation for ethyl 2-(difluoromethoxy)-6-propanoylbenzoate?
The canonical SMILES for ethyl 2-(difluoromethoxy)-6-propanoylbenzoate is CCOC(=O)c1c(OC(F)F)cccc1C(=O)CC.
What is the InChIKey of ethyl 2-(difluoromethoxy)-6-propanoylbenzoate?
The InChIKey is PTHUPFSLLYGXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O4/c1-3-9(16)8-6-5-7-10(19-13(14)15)11(8)12(17)18-4-2/h5-7,13H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(difluoromethoxy)-6-propanoylbenzoate?
ethyl 2-(difluoromethoxy)-6-propanoylbenzoate has a molecular weight of 272.25 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(difluoromethoxy)-6-propanoylbenzoate is sourced from PubChem (CID 134643032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).