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

C26H34O5 — CID 123865365

IUPAC2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCCc1c(COc2ccc3c(c2)OCC3CC(=O)O)cccc1C(OC)C(C)(C)C
InChIInChI=1S/C26H34O5/c1-6-8-20-17(9-7-10-22(20)25(29-5)26(2,3)4)15-30-19-11-12-21-18(13-24(27)28)16-31-23(21)14-19/h7,9-12,14,18,25H,6,8,13,15-16H2,1-5H3,(H,27,28)
InChIKeyRHIVDCKQCFXUNH-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.90
Rot. Bonds9

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

2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123865365) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID123865365
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCCc1c(COc2ccc3c(c2)OCC3CC(=O)O)cccc1C(OC)C(C)(C)C
InChIInChI=1S/C26H34O5/c1-6-8-20-17(9-7-10-22(20)25(29-5)26(2,3)4)15-30-19-11-12-21-18(13-24(27)28)16-31-23(21)14-19/h7,9-12,14,18,25H,6,8,13,15-16H2,1-5H3,(H,27,28)
InChIKeyRHIVDCKQCFXUNH-UHFFFAOYSA-N
XLogP5.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123865365) is 2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CCCc1c(COc2ccc3c(c2)OCC3CC(=O)O)cccc1C(OC)C(C)(C)C.
What is the InChIKey of 2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is RHIVDCKQCFXUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5/c1-6-8-20-17(9-7-10-22(20)25(29-5)26(2,3)4)15-30-19-11-12-21-18(13-24(27)28)16-31-23(21)14-19/h7,9-12,14,18,25H,6,8,13,15-16H2,1-5H3,(H,27,28).
What are the key properties of 2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 426.55 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123865365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).