(2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid

C22H28O3 — CID 100549023

IUPAC(2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
SMILESCCCCc1ccc(C[C@H](Oc2ccccc2C(C)C)C(=O)O)cc1
InChIInChI=1S/C22H28O3/c1-4-5-8-17-11-13-18(14-12-17)15-21(22(23)24)25-20-10-7-6-9-19(20)16(2)3/h6-7,9-14,16,21H,4-5,8,15H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKeyKIIKMHIUKIYMTK-NRFANRHFSA-N
MW340.46 g/mol
LogP5.23
Rot. Bonds9

About (2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid

(2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid (PubChem CID 100549023) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
PubChem CID100549023
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
SMILESCCCCc1ccc(C[C@H](Oc2ccccc2C(C)C)C(=O)O)cc1
InChIInChI=1S/C22H28O3/c1-4-5-8-17-11-13-18(14-12-17)15-21(22(23)24)25-20-10-7-6-9-19(20)16(2)3/h6-7,9-14,16,21H,4-5,8,15H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKeyKIIKMHIUKIYMTK-NRFANRHFSA-N
XLogP5.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(4-ethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100530432
(2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid
CID 100548911
3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 133150505
3-(4-butylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133241307
(2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100548952
(2R)-2-(2-methylphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525412
(2S)-3-(4-ethylphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100530459
(2R)-3-(2,5-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100527362
(2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100536437
2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid
CID 78996826
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
2-(2-methoxyphenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 133241102

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid?
The IUPAC name of (2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid (CID 100549023) is (2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid is CCCCc1ccc(C[C@H](Oc2ccccc2C(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid?
The InChIKey is KIIKMHIUKIYMTK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28O3/c1-4-5-8-17-11-13-18(14-12-17)15-21(22(23)24)25-20-10-7-6-9-19(20)16(2)3/h6-7,9-14,16,21H,4-5,8,15H2,1-3H3,(H,23,24)/t21-/m0/s1.
What are the key properties of (2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid?
(2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid has a molecular weight of 340.46 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid is sourced from PubChem (CID 100549023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).