2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid

C13H14F2O4 — CID 118803628

IUPAC2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid
SMILESCCOC(=O)CCc1ccc(C(=O)O)c(C(F)F)c1
InChIInChI=1S/C13H14F2O4/c1-2-19-11(16)6-4-8-3-5-9(13(17)18)10(7-8)12(14)15/h3,5,7,12H,2,4,6H2,1H3,(H,17,18)
InChIKeyZVCQIQZFDLDOJI-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.82
Rot. Bonds6

About 2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid

2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid (PubChem CID 118803628) has the molecular formula C13H14F2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid
PubChem CID118803628
Molecular FormulaC13H14F2O4
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid
SMILESCCOC(=O)CCc1ccc(C(=O)O)c(C(F)F)c1
InChIInChI=1S/C13H14F2O4/c1-2-19-11(16)6-4-8-3-5-9(13(17)18)10(7-8)12(14)15/h3,5,7,12H,2,4,6H2,1H3,(H,17,18)
InChIKeyZVCQIQZFDLDOJI-UHFFFAOYSA-N
XLogP2.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate
CID 134632659
2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid
CID 118843149
ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate
CID 134641310
ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
CID 134649746
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-[3-(difluoromethoxy)-4-hydroxyphenyl]propanoate
CID 134632501
ethyl 3-[4-(difluoromethoxy)-3-hydroxyphenyl]propanoate
CID 134632626
ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
CID 134632500
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
CID 134632499
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid?
The IUPAC name of 2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid (CID 118803628) is 2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid.
What is the SMILES notation for 2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid?
The canonical SMILES for 2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid is CCOC(=O)CCc1ccc(C(=O)O)c(C(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid?
The InChIKey is ZVCQIQZFDLDOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O4/c1-2-19-11(16)6-4-8-3-5-9(13(17)18)10(7-8)12(14)15/h3,5,7,12H,2,4,6H2,1H3,(H,17,18).
What are the key properties of 2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid?
2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid has a molecular weight of 272.25 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid is sourced from PubChem (CID 118803628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).