3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid

C29H34O4 — CID 11316788

IUPAC3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1
InChIInChI=1S/C29H34O4/c1-4-23-10-14-28(26(19-23)20-24-8-6-5-7-9-24)33-22(3)16-17-32-27-13-11-25(21(2)18-27)12-15-29(30)31/h5-11,13-14,18-19,22H,4,12,15-17,20H2,1-3H3,(H,30,31)
InChIKeyQRUJOOQWHBDHME-UHFFFAOYSA-N
MW446.59 g/mol
LogP6.40
Rot. Bonds12

About 3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid

3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid (PubChem CID 11316788) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid
PubChem CID11316788
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1
InChIInChI=1S/C29H34O4/c1-4-23-10-14-28(26(19-23)20-24-8-6-5-7-9-24)33-22(3)16-17-32-27-13-11-25(21(2)18-27)12-15-29(30)31/h5-11,13-14,18-19,22H,4,12,15-17,20H2,1-3H3,(H,30,31)
InChIKeyQRUJOOQWHBDHME-UHFFFAOYSA-N
XLogP6.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid (CID 11316788) is 3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid is CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1.
What is the InChIKey of 3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The InChIKey is QRUJOOQWHBDHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4/c1-4-23-10-14-28(26(19-23)20-24-8-6-5-7-9-24)33-22(3)16-17-32-27-13-11-25(21(2)18-27)12-15-29(30)31/h5-11,13-14,18-19,22H,4,12,15-17,20H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid has a molecular weight of 446.59 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 11316788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).