3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid

C21H26O4 — CID 83950412

IUPAC3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(Cc2ccc(OCC)cc2)C(=O)O)cc1C
InChIInChI=1S/C21H26O4/c1-4-12-25-20-11-8-17(13-15(20)3)19(21(22)23)14-16-6-9-18(10-7-16)24-5-2/h6-11,13,19H,4-5,12,14H2,1-3H3,(H,22,23)
InChIKeyLOOHJGGFZAAYBX-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.59
Rot. Bonds9

About 3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid

3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid (PubChem CID 83950412) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid
PubChem CID83950412
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(Cc2ccc(OCC)cc2)C(=O)O)cc1C
InChIInChI=1S/C21H26O4/c1-4-12-25-20-11-8-17(13-15(20)3)19(21(22)23)14-16-6-9-18(10-7-16)24-5-2/h6-11,13,19H,4-5,12,14H2,1-3H3,(H,22,23)
InChIKeyLOOHJGGFZAAYBX-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethoxy-3-methylphenyl)propanoic acid
CID 83954170
3-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82140602
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
3-(3-chlorophenyl)-2-(4-ethoxy-3-methylphenyl)propanoic acid
CID 83955946
2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid
CID 67490583
2-(4-methoxy-3-methylphenyl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 83951802
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid
CID 112518760
4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid
CID 83955750
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
2-(4-ethoxy-3-methylphenyl)-3-(2-fluorophenyl)propanoic acid
CID 83950993
2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid
CID 82288310

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid?
The IUPAC name of 3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid (CID 83950412) is 3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid is CCCOc1ccc(C(Cc2ccc(OCC)cc2)C(=O)O)cc1C.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid?
The InChIKey is LOOHJGGFZAAYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-4-12-25-20-11-8-17(13-15(20)3)19(21(22)23)14-16-6-9-18(10-7-16)24-5-2/h6-11,13,19H,4-5,12,14H2,1-3H3,(H,22,23).
What are the key properties of 3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid?
3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid has a molecular weight of 342.44 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 83950412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).