2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

C21H26O4 — CID 83953456

IUPAC2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCCOc1cccc(C(Cc2ccc(OC(C)(C)C)cc2)C(=O)O)c1
InChIInChI=1S/C21H26O4/c1-5-24-18-8-6-7-16(14-18)19(20(22)23)13-15-9-11-17(12-10-15)25-21(2,3)4/h6-12,14,19H,5,13H2,1-4H3,(H,22,23)
InChIKeyQWAAFNHXQDTQTH-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.67
Rot. Bonds7

About 2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (PubChem CID 83953456) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
PubChem CID83953456
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCCOc1cccc(C(Cc2ccc(OC(C)(C)C)cc2)C(=O)O)c1
InChIInChI=1S/C21H26O4/c1-5-24-18-8-6-7-16(14-18)19(20(22)23)13-15-9-11-17(12-10-15)25-21(2,3)4/h6-12,14,19H,5,13H2,1-4H3,(H,22,23)
InChIKeyQWAAFNHXQDTQTH-UHFFFAOYSA-N
XLogP4.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
3-(2,5-dimethoxyphenyl)-2-(3-ethoxyphenyl)propanoic acid
CID 83956153
2-(2-methoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 83953446
2-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 82095274
2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 83953444
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687022
2-(3-ethoxyphenyl)-3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 83952378
(2R)-2-amino-2-(3-ethoxyphenyl)acetic acid
CID 7046833
1-(3-ethoxyphenyl)-2-(4-methoxyphenyl)ethanol
CID 79018522
3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid
CID 83950412

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The IUPAC name of 2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (CID 83953456) is 2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for 2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is CCOc1cccc(C(Cc2ccc(OC(C)(C)C)cc2)C(=O)O)c1.
What is the InChIKey of 2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The InChIKey is QWAAFNHXQDTQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-5-24-18-8-6-7-16(14-18)19(20(22)23)13-15-9-11-17(12-10-15)25-21(2,3)4/h6-12,14,19H,5,13H2,1-4H3,(H,22,23).
What are the key properties of 2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 342.44 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 83953456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).