2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid

C31H26O6 — CID 59007652

IUPAC2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3cc4ccccc4o3)c2)cc1
InChIInChI=1S/C31H26O6/c1-20-13-27(11-12-28(20)36-19-31(32)33)35-18-21-14-24(22-7-9-26(34-2)10-8-22)16-25(15-21)30-17-23-5-3-4-6-29(23)37-30/h3-17H,18-19H2,1-2H3,(H,32,33)
InChIKeyOWVYNIHTABLKQL-UHFFFAOYSA-N
MW494.54 g/mol
LogP7.13
Rot. Bonds9

About 2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 59007652) has the molecular formula C31H26O6 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID59007652
Molecular FormulaC31H26O6
Molecular Weight494.54 g/mol
Exact Mass494.17
IUPAC Name2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3cc4ccccc4o3)c2)cc1
InChIInChI=1S/C31H26O6/c1-20-13-27(11-12-28(20)36-19-31(32)33)35-18-21-14-24(22-7-9-26(34-2)10-8-22)16-25(15-21)30-17-23-5-3-4-6-29(23)37-30/h3-17H,18-19H2,1-2H3,(H,32,33)
InChIKeyOWVYNIHTABLKQL-UHFFFAOYSA-N
XLogP7.13
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid (CID 59007652) is 2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid is COc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3cc4ccccc4o3)c2)cc1.
What is the InChIKey of 2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is OWVYNIHTABLKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O6/c1-20-13-27(11-12-28(20)36-19-31(32)33)35-18-21-14-24(22-7-9-26(34-2)10-8-22)16-25(15-21)30-17-23-5-3-4-6-29(23)37-30/h3-17H,18-19H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 494.54 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(1-benzofuran-2-yl)-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 59007652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).