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

C25H24O4 — CID 23111781

IUPAC2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIInChI=1S/C25H24O4/c1-16-5-3-6-17(2)25(16)19-8-4-7-18(11-19)14-28-21-9-10-22-20(12-24(26)27)15-29-23(22)13-21/h3-11,13,20H,12,14-15H2,1-2H3,(H,26,27)
InChIKeyCRHVDPHBIBYCLD-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.50
Rot. Bonds6

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

2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 23111781) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID23111781
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIInChI=1S/C25H24O4/c1-16-5-3-6-17(2)25(16)19-8-4-7-18(11-19)14-28-21-9-10-22-20(12-24(26)27)15-29-23(22)13-21/h3-11,13,20H,12,14-15H2,1-2H3,(H,26,27)
InChIKeyCRHVDPHBIBYCLD-UHFFFAOYSA-N
XLogP5.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 23111781) is 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1.
What is the InChIKey of 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is CRHVDPHBIBYCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-16-5-3-6-17(2)25(16)19-8-4-7-18(11-19)14-28-21-9-10-22-20(12-24(26)27)15-29-23(22)13-21/h3-11,13,20H,12,14-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 388.46 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 23111781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).