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

C25H24O4 — CID 23111689

IUPAC2-[6-[[3-(2,4-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIInChI=1S/C25H24O4/c1-16-6-8-22(17(2)10-16)19-5-3-4-18(11-19)14-28-21-7-9-23-20(12-25(26)27)15-29-24(23)13-21/h3-11,13,20H,12,14-15H2,1-2H3,(H,26,27)
InChIKeyQKZMSRYTGJPYPA-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.50
Rot. Bonds6

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

2-[6-[[3-(2,4-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 23111689) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[6-[[3-(2,4-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-(2,4-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID23111689
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name2-[6-[[3-(2,4-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIInChI=1S/C25H24O4/c1-16-6-8-22(17(2)10-16)19-5-3-4-18(11-19)14-28-21-7-9-23-20(12-25(26)27)15-29-24(23)13-21/h3-11,13,20H,12,14-15H2,1-2H3,(H,26,27)
InChIKeyQKZMSRYTGJPYPA-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-(2,4-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-(2,4-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 23111689) is 2-[6-[[3-(2,4-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-(2,4-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-(2,4-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1ccc(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1.
What is the InChIKey of 2-[6-[[3-(2,4-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is QKZMSRYTGJPYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-16-6-8-22(17(2)10-16)19-5-3-4-18(11-19)14-28-21-7-9-23-20(12-25(26)27)15-29-24(23)13-21/h3-11,13,20H,12,14-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[6-[[3-(2,4-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-(2,4-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-(2,4-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 23111689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).