2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid

C21H26O4 — CID 83952378

IUPAC2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid
SMILESCCOc1cccc(C(Cc2ccccc2OCC(C)C)C(=O)O)c1
InChIInChI=1S/C21H26O4/c1-4-24-18-10-7-9-16(12-18)19(21(22)23)13-17-8-5-6-11-20(17)25-14-15(2)3/h5-12,15,19H,4,13-14H2,1-3H3,(H,22,23)
InChIKeyXVEBOFMFDFYAJP-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.53
Rot. Bonds9

About 2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid

2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid (PubChem CID 83952378) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid
PubChem CID83952378
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid
SMILESCCOc1cccc(C(Cc2ccccc2OCC(C)C)C(=O)O)c1
InChIInChI=1S/C21H26O4/c1-4-24-18-10-7-9-16(12-18)19(21(22)23)13-17-8-5-6-11-20(17)25-14-15(2)3/h5-12,15,19H,4,13-14H2,1-3H3,(H,22,23)
InChIKeyXVEBOFMFDFYAJP-UHFFFAOYSA-N
XLogP4.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-dimethoxyphenyl)-2-(3-ethoxyphenyl)propanoic acid
CID 83956153
2-(4-ethoxy-2-methylphenyl)-3-(2-ethoxyphenyl)propanoic acid
CID 83955882
3-(2-butoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83954502
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
3-(2-ethoxy-3-methoxyphenyl)-2-phenylpropanoic acid
CID 20984694
(2R,3R)-2-methyl-3-[3-(2-methylpropoxy)phenyl]pentanoic acid
CID 125468008
2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 83953456
2-(3-hydroxyphenyl)-3-(2-methoxyphenyl)propanoic acid
CID 83951203
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
3-(2-hydroxyphenoxy)-2-(3-methoxyphenyl)propanoic acid
CID 117243386
N-[1-(3-ethoxyphenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111432554
2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953697

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid?
The IUPAC name of 2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid (CID 83952378) is 2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid?
The canonical SMILES for 2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid is CCOc1cccc(C(Cc2ccccc2OCC(C)C)C(=O)O)c1.
What is the InChIKey of 2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid?
The InChIKey is XVEBOFMFDFYAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-4-24-18-10-7-9-16(12-18)19(21(22)23)13-17-8-5-6-11-20(17)25-14-15(2)3/h5-12,15,19H,4,13-14H2,1-3H3,(H,22,23).
What are the key properties of 2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid?
2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid has a molecular weight of 342.44 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 83952378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).