2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C26H26O4 — CID 23111766

IUPAC2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIInChI=1S/C26H26O4/c1-16-9-17(2)26(18(3)10-16)20-6-4-5-19(11-20)14-29-22-7-8-23-21(12-25(27)28)15-30-24(23)13-22/h4-11,13,21H,12,14-15H2,1-3H3,(H,27,28)
InChIKeyAQKJHSVMUFRPBD-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.81
Rot. Bonds6

About 2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 23111766) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID23111766
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIInChI=1S/C26H26O4/c1-16-9-17(2)26(18(3)10-16)20-6-4-5-19(11-20)14-29-22-7-8-23-21(12-25(27)28)15-30-24(23)13-22/h4-11,13,21H,12,14-15H2,1-3H3,(H,27,28)
InChIKeyAQKJHSVMUFRPBD-UHFFFAOYSA-N
XLogP5.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 23111766) is 2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1.
What is the InChIKey of 2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is AQKJHSVMUFRPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-16-9-17(2)26(18(3)10-16)20-6-4-5-19(11-20)14-29-22-7-8-23-21(12-25(27)28)15-30-24(23)13-22/h4-11,13,21H,12,14-15H2,1-3H3,(H,27,28).
What are the key properties of 2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 402.49 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 23111766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).