[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate

C25H30O6 — CID 67465023

IUPAC[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate
SMILESCCCC(=O)OC(C)(C)COc1c(-c2ccc3c(c2)CCC3=O)ccc(OC)c1OC
InChIInChI=1S/C25H30O6/c1-6-7-22(27)31-25(2,3)15-30-23-19(11-13-21(28-4)24(23)29-5)17-8-10-18-16(14-17)9-12-20(18)26/h8,10-11,13-14H,6-7,9,12,15H2,1-5H3
InChIKeyZRFJXHWJHWRLSB-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.00
Rot. Bonds9

About [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate

[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate (PubChem CID 67465023) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate.

Molecular Properties

Compound Name[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate
PubChem CID67465023
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate
SMILESCCCC(=O)OC(C)(C)COc1c(-c2ccc3c(c2)CCC3=O)ccc(OC)c1OC
InChIInChI=1S/C25H30O6/c1-6-7-22(27)31-25(2,3)15-30-23-19(11-13-21(28-4)24(23)29-5)17-8-10-18-16(14-17)9-12-20(18)26/h8,10-11,13-14H,6-7,9,12,15H2,1-5H3
InChIKeyZRFJXHWJHWRLSB-UHFFFAOYSA-N
XLogP5.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate?
The IUPAC name of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate (CID 67465023) is [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate.
What is the SMILES notation for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate?
The canonical SMILES for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate is CCCC(=O)OC(C)(C)COc1c(-c2ccc3c(c2)CCC3=O)ccc(OC)c1OC.
What is the InChIKey of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate?
The InChIKey is ZRFJXHWJHWRLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-6-7-22(27)31-25(2,3)15-30-23-19(11-13-21(28-4)24(23)29-5)17-8-10-18-16(14-17)9-12-20(18)26/h8,10-11,13-14H,6-7,9,12,15H2,1-5H3.
What are the key properties of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate?
[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate has a molecular weight of 426.51 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate is sourced from PubChem (CID 67465023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).