3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid

C28H32O4 — CID 11774828

IUPAC3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccc2)c1
InChIInChI=1S/C28H32O4/c1-4-22-10-14-27(26(19-22)24-8-6-5-7-9-24)32-21(3)16-17-31-25-13-11-23(20(2)18-25)12-15-28(29)30/h5-11,13-14,18-19,21H,4,12,15-17H2,1-3H3,(H,29,30)/t21-/m1/s1
InChIKeyXWNWLWRJRXDQCE-OAQYLSRUSA-N
MW432.56 g/mol
LogP6.48
Rot. Bonds11

About 3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid

3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid (PubChem CID 11774828) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid
PubChem CID11774828
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccc2)c1
InChIInChI=1S/C28H32O4/c1-4-22-10-14-27(26(19-22)24-8-6-5-7-9-24)32-21(3)16-17-31-25-13-11-23(20(2)18-25)12-15-28(29)30/h5-11,13-14,18-19,21H,4,12,15-17H2,1-3H3,(H,29,30)/t21-/m1/s1
InChIKeyXWNWLWRJRXDQCE-OAQYLSRUSA-N
XLogP6.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid (CID 11774828) is 3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid is CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccc2)c1.
What is the InChIKey of 3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The InChIKey is XWNWLWRJRXDQCE-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32O4/c1-4-22-10-14-27(26(19-22)24-8-6-5-7-9-24)32-21(3)16-17-31-25-13-11-23(20(2)18-25)12-15-28(29)30/h5-11,13-14,18-19,21H,4,12,15-17H2,1-3H3,(H,29,30)/t21-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid has a molecular weight of 432.56 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-(4-ethyl-2-phenylphenoxy)butoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 11774828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).