3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid

C18H18O5 — CID 20773784

IUPAC3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid
SMILESCCOC(=O)C(COc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H18O5/c1-2-22-18(21)16(17(19)20)12-23-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,19,20)
InChIKeyOWIRAXXXBFWZQR-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.00
Rot. Bonds7

About 3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid

3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid (PubChem CID 20773784) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid
PubChem CID20773784
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid
SMILESCCOC(=O)C(COc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H18O5/c1-2-22-18(21)16(17(19)20)12-23-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,19,20)
InChIKeyOWIRAXXXBFWZQR-UHFFFAOYSA-N
XLogP3.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine
CID 39109994
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
1-(4-phenylphenoxy)butan-2-amine
CID 62039154
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
(4-phenylphenoxy)methyl 2-methylbutanoate
CID 58925073
[2-hydroxy-3-(4-phenylphenoxy)propyl] carbamate
CID 165353807
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid?
The IUPAC name of 3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid (CID 20773784) is 3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid.
What is the SMILES notation for 3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid?
The canonical SMILES for 3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid is CCOC(=O)C(COc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid?
The InChIKey is OWIRAXXXBFWZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-2-22-18(21)16(17(19)20)12-23-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,19,20).
What are the key properties of 3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid?
3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid is sourced from PubChem (CID 20773784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).