(2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid

C21H26O3 — CID 100548952

IUPAC(2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
SMILESCCCCc1ccc(C[C@@H](Oc2cc(C)cc(C)c2)C(=O)O)cc1
InChIInChI=1S/C21H26O3/c1-4-5-6-17-7-9-18(10-8-17)14-20(21(22)23)24-19-12-15(2)11-16(3)13-19/h7-13,20H,4-6,14H2,1-3H3,(H,22,23)/t20-/m1/s1
InChIKeyHKPCYPSAVCLRJV-HXUWFJFHSA-N
MW326.44 g/mol
LogP4.72
Rot. Bonds8

About (2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid

(2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid (PubChem CID 100548952) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
PubChem CID100548952
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
SMILESCCCCc1ccc(C[C@@H](Oc2cc(C)cc(C)c2)C(=O)O)cc1
InChIInChI=1S/C21H26O3/c1-4-5-6-17-7-9-18(10-8-17)14-20(21(22)23)24-19-12-15(2)11-16(3)13-19/h7-13,20H,4-6,14H2,1-3H3,(H,22,23)/t20-/m1/s1
InChIKeyHKPCYPSAVCLRJV-HXUWFJFHSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-butylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133241307
(2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100530945
(2R)-3-(3,5-dichlorophenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100540705
(2R)-2-(3,5-dimethylphenoxy)butanoic acid
CID 7016341
(2R)-2-(3,5-dimethylphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542546
(2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100549023
2-(4-chlorophenoxy)-3-(4-propylphenyl)propanoic acid
CID 44589957
(2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid
CID 100548911
(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100535647
(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525673
2-(4-chloro-3-methylphenoxy)-3-(3,5-dimethylphenyl)propanoic acid
CID 133245203
2-(3,5-dimethylphenoxy)-N-[3-(4-propan-2-ylphenyl)propyl]butanamide
CID 132655072

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid?
The IUPAC name of (2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid (CID 100548952) is (2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid.
What is the SMILES notation for (2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid?
The canonical SMILES for (2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid is CCCCc1ccc(C[C@@H](Oc2cc(C)cc(C)c2)C(=O)O)cc1.
What is the InChIKey of (2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid?
The InChIKey is HKPCYPSAVCLRJV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-5-6-17-7-9-18(10-8-17)14-20(21(22)23)24-19-12-15(2)11-16(3)13-19/h7-13,20H,4-6,14H2,1-3H3,(H,22,23)/t20-/m1/s1.
What are the key properties of (2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid?
(2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid is sourced from PubChem (CID 100548952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).