ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate

C15H18F2O5 — CID 134641337

IUPACethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1c(OC(F)F)cccc1C(=O)OCC
InChIInChI=1S/C15H18F2O5/c1-3-20-13(18)9-8-10-11(14(19)21-4-2)6-5-7-12(10)22-15(16)17/h5-7,15H,3-4,8-9H2,1-2H3
InChIKeyKNSRITGLOPOZAK-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.96
Rot. Bonds8

About ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate

ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate (PubChem CID 134641337) has the molecular formula C15H18F2O5 and a molecular weight of 316.30 g/mol. Its IUPAC name is ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
PubChem CID134641337
Molecular FormulaC15H18F2O5
Molecular Weight316.30 g/mol
Exact Mass316.11
IUPAC Nameethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1c(OC(F)F)cccc1C(=O)OCC
InChIInChI=1S/C15H18F2O5/c1-3-20-13(18)9-8-10-11(14(19)21-4-2)6-5-7-12(10)22-15(16)17/h5-7,15H,3-4,8-9H2,1-2H3
InChIKeyKNSRITGLOPOZAK-UHFFFAOYSA-N
XLogP2.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate
CID 134643009
ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate
CID 134632496
ethyl 2-(difluoromethoxy)-6-propanoylbenzoate
CID 134643032
3-(2-ethoxy-6-ethoxycarbonylphenyl)propanoic acid
CID 134644738
ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate
CID 18434803
ethyl 3-(2-amino-6-propan-2-yloxyphenyl)propanoate
CID 174461340
ethyl 2-(difluoromethoxy)-3-fluorobenzoate
CID 170997086
methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate
CID 134649360
ethyl 3-(2-fluoro-6-methoxyphenyl)propanoate
CID 134640472
ethyl 3-[4-(difluoromethoxy)-3-hydroxyphenyl]propanoate
CID 134632626
ethyl 3-[3-(difluoromethoxy)-4-hydroxyphenyl]propanoate
CID 134632501
ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
CID 134632500

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate?
The IUPAC name of ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate (CID 134641337) is ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate?
The canonical SMILES for ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate is CCOC(=O)CCc1c(OC(F)F)cccc1C(=O)OCC.
What is the InChIKey of ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate?
The InChIKey is KNSRITGLOPOZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O5/c1-3-20-13(18)9-8-10-11(14(19)21-4-2)6-5-7-12(10)22-15(16)17/h5-7,15H,3-4,8-9H2,1-2H3.
What are the key properties of ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate?
ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate has a molecular weight of 316.30 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134641337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).