2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid

C14H16F2O4 — CID 118843149

IUPAC2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid
SMILESCCOC(=O)CCc1ccc(C(F)F)c(CC(=O)O)c1
InChIInChI=1S/C14H16F2O4/c1-2-20-13(19)6-4-9-3-5-11(14(15)16)10(7-9)8-12(17)18/h3,5,7,14H,2,4,6,8H2,1H3,(H,17,18)
InChIKeyQYVIMVNOCMRJFI-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.75
Rot. Bonds7

About 2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid

2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid (PubChem CID 118843149) has the molecular formula C14H16F2O4 and a molecular weight of 286.27 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid
PubChem CID118843149
Molecular FormulaC14H16F2O4
Molecular Weight286.27 g/mol
Exact Mass286.10
IUPAC Name2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid
SMILESCCOC(=O)CCc1ccc(C(F)F)c(CC(=O)O)c1
InChIInChI=1S/C14H16F2O4/c1-2-20-13(19)6-4-9-3-5-11(14(15)16)10(7-9)8-12(17)18/h3,5,7,14H,2,4,6,8H2,1H3,(H,17,18)
InChIKeyQYVIMVNOCMRJFI-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid
CID 118803628
ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate
CID 134632659
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
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
2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118801741
ethyl 3-[4-bromo-3-(chloromethyl)phenyl]propanoate
CID 131612411
ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
CID 134649746
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
CID 134632499
ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid (CID 118843149) is 2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid is CCOC(=O)CCc1ccc(C(F)F)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid?
The InChIKey is QYVIMVNOCMRJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O4/c1-2-20-13(19)6-4-9-3-5-11(14(15)16)10(7-9)8-12(17)18/h3,5,7,14H,2,4,6,8H2,1H3,(H,17,18).
What are the key properties of 2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid?
2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid has a molecular weight of 286.27 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 118843149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).