(2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid

C21H26O4 — CID 100544242

IUPAC(2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(C[C@@H](Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C21H26O4/c1-5-24-17-10-6-15(7-11-17)14-19(20(22)23)25-18-12-8-16(9-13-18)21(2,3)4/h6-13,19H,5,14H2,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeyIOMPDSUUDDLTKY-LJQANCHMSA-N
MW342.44 g/mol
LogP4.46
Rot. Bonds7

About (2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid

(2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 100544242) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid
PubChem CID100544242
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(C[C@@H](Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C21H26O4/c1-5-24-17-10-6-15(7-11-17)14-19(20(22)23)25-18-12-8-16(9-13-18)21(2,3)4/h6-13,19H,5,14H2,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeyIOMPDSUUDDLTKY-LJQANCHMSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
(2S)-2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544211
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069
(2R)-2-(4-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535777
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625918
2-(3-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241068
2-(4-tert-butylphenoxy)-3-(3,5-dichlorophenyl)propanoic acid
CID 133245667
(2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid
CID 100529756
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 100547766
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid (CID 100544242) is (2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid is CCOc1ccc(C[C@@H](Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is IOMPDSUUDDLTKY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26O4/c1-5-24-17-10-6-15(7-11-17)14-19(20(22)23)25-18-12-8-16(9-13-18)21(2,3)4/h6-13,19H,5,14H2,1-4H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid?
(2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 342.44 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 100544242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).