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

C25H24O6 — CID 141009558

IUPAC3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
SMILESCCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C25H24O6/c1-2-29-24(28)25(23(26)27,31-22-11-7-4-8-12-22)17-19-13-15-21(16-14-19)30-18-20-9-5-3-6-10-20/h3-16H,2,17-18H2,1H3,(H,26,27)
InChIKeyWQNREVYEYYMZOQ-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.27
Rot. Bonds10

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

3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid (PubChem CID 141009558) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
PubChem CID141009558
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
SMILESCCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C25H24O6/c1-2-29-24(28)25(23(26)27,31-22-11-7-4-8-12-22)17-19-13-15-21(16-14-19)30-18-20-9-5-3-6-10-20/h3-16H,2,17-18H2,1H3,(H,26,27)
InChIKeyWQNREVYEYYMZOQ-UHFFFAOYSA-N
XLogP4.27
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate
CID 18625725
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]butanoic acid
CID 21084276
ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
CID 69353995
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 15953694
(3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 142389029
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid?
The IUPAC name of 3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid (CID 141009558) is 3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid.
What is the SMILES notation for 3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid?
The canonical SMILES for 3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid is CCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)(Oc1ccccc1)C(=O)O.
What is the InChIKey of 3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid?
The InChIKey is WQNREVYEYYMZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6/c1-2-29-24(28)25(23(26)27,31-22-11-7-4-8-12-22)17-19-13-15-21(16-14-19)30-18-20-9-5-3-6-10-20/h3-16H,2,17-18H2,1H3,(H,26,27).
What are the key properties of 3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid?
3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid has a molecular weight of 420.46 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid is sourced from PubChem (CID 141009558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).