3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid

C13H12F2O5 — CID 118823723

IUPAC3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)/C=C/c1ccc(CCC(=O)O)c(OC(F)F)c1
InChIInChI=1S/C13H12F2O5/c14-13(15)20-10-7-8(2-5-11(16)17)1-3-9(10)4-6-12(18)19/h1-3,5,7,13H,4,6H2,(H,16,17)(H,18,19)/b5-2+
InChIKeyFYFYEDDYLOVNCK-GORDUTHDSA-N
MW286.23 g/mol
LogP2.40
Rot. Bonds7

About 3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid

3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid (PubChem CID 118823723) has the molecular formula C13H12F2O5 and a molecular weight of 286.23 g/mol. Its IUPAC name is 3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid
PubChem CID118823723
Molecular FormulaC13H12F2O5
Molecular Weight286.23 g/mol
Exact Mass286.07
IUPAC Name3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)/C=C/c1ccc(CCC(=O)O)c(OC(F)F)c1
InChIInChI=1S/C13H12F2O5/c14-13(15)20-10-7-8(2-5-11(16)17)1-3-9(10)4-6-12(18)19/h1-3,5,7,13H,4,6H2,(H,16,17)(H,18,19)/b5-2+
InChIKeyFYFYEDDYLOVNCK-GORDUTHDSA-N
XLogP2.40
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 134621121
(E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid
CID 118817522
(E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134627570
3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid
CID 118829937
(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid
CID 118820311
3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid
CID 169479605
(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999097
(E)-3-[3-methoxy-4-(3-phosphanylpropyl)phenyl]prop-2-enoic acid;rutherfordium
CID 59253577
3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid
CID 134621137
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid
CID 141464813

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid (CID 118823723) is 3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid is O=C(O)/C=C/c1ccc(CCC(=O)O)c(OC(F)F)c1.
What is the InChIKey of 3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid?
The InChIKey is FYFYEDDYLOVNCK-GORDUTHDSA-N. The full InChI is InChI=1S/C13H12F2O5/c14-13(15)20-10-7-8(2-5-11(16)17)1-3-9(10)4-6-12(18)19/h1-3,5,7,13H,4,6H2,(H,16,17)(H,18,19)/b5-2+.
What are the key properties of 3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid?
3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid has a molecular weight of 286.23 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 118823723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).