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

C23H30O3 — CID 100548911

IUPAC(2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid
SMILESCCCCc1ccc(C[C@@H](Oc2ccccc2C(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C23H30O3/c1-5-6-9-17-12-14-18(15-13-17)16-21(22(24)25)26-20-11-8-7-10-19(20)23(2,3)4/h7-8,10-15,21H,5-6,9,16H2,1-4H3,(H,24,25)/t21-/m1/s1
InChIKeyKJRRYPNPLAIDHD-OAQYLSRUSA-N
MW354.49 g/mol
LogP5.40
Rot. Bonds8

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

(2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid (PubChem CID 100548911) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid
PubChem CID100548911
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid
SMILESCCCCc1ccc(C[C@@H](Oc2ccccc2C(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C23H30O3/c1-5-6-9-17-12-14-18(15-13-17)16-21(22(24)25)26-20-11-8-7-10-19(20)23(2,3)4/h7-8,10-15,21H,5-6,9,16H2,1-4H3,(H,24,25)/t21-/m1/s1
InChIKeyKJRRYPNPLAIDHD-OAQYLSRUSA-N
XLogP5.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 133221253
2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid
CID 133245386
(2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100549023
2-(2-tert-butylphenoxy)-N-(4-butylphenyl)propanamide
CID 53266516
3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid
CID 133245408
3-(4-butylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133241307
(2R)-2-(2-tert-butylphenoxy)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 100550726
(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)-2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 100537046
2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 133230889

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid?
The IUPAC name of (2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid (CID 100548911) is (2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid is CCCCc1ccc(C[C@@H](Oc2ccccc2C(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid?
The InChIKey is KJRRYPNPLAIDHD-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30O3/c1-5-6-9-17-12-14-18(15-13-17)16-21(22(24)25)26-20-11-8-7-10-19(20)23(2,3)4/h7-8,10-15,21H,5-6,9,16H2,1-4H3,(H,24,25)/t21-/m1/s1.
What are the key properties of (2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid?
(2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid has a molecular weight of 354.49 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid is sourced from PubChem (CID 100548911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).