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

C21H26O3 — CID 100529756

IUPAC(2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid
SMILESCCc1ccccc1C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C21H26O3/c1-5-15-8-6-7-9-16(15)14-19(20(22)23)24-18-12-10-17(11-13-18)21(2,3)4/h6-13,19H,5,14H2,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeyZQVBPOYNYRPEAN-LJQANCHMSA-N
MW326.44 g/mol
LogP4.62
Rot. Bonds6

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

(2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid (PubChem CID 100529756) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid
PubChem CID100529756
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid
SMILESCCc1ccccc1C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C21H26O3/c1-5-15-8-6-7-9-16(15)14-19(20(22)23)24-18-12-10-17(11-13-18)21(2,3)4/h6-13,19H,5,14H2,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeyZQVBPOYNYRPEAN-LJQANCHMSA-N
XLogP4.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
CID 100533231
(2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
CID 100533221
(2R)-2-(3-chlorophenoxy)-3-(2-ethylphenyl)propanoic acid
CID 100529696
(2S)-3-(2-ethylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 100529624
(2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544242
(2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
CID 100545980
(2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 100550157
(2R)-2-(4-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535777
2-(4-tert-butylphenoxy)-3-(3,5-dichlorophenyl)propanoic acid
CID 133245667
(2R)-3-(2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100524579
(2S)-3-(2-chlorophenyl)-2-phenoxypropanoic acid
CID 99646181
(2R)-3-(4-ethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100530411

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid?
The IUPAC name of (2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid (CID 100529756) is (2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid is CCc1ccccc1C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid?
The InChIKey is ZQVBPOYNYRPEAN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26O3/c1-5-15-8-6-7-9-16(15)14-19(20(22)23)24-18-12-10-17(11-13-18)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-(2-ethylphenyl)propanoic acid?
(2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid is sourced from PubChem (CID 100529756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).