3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid

C22H24O6 — CID 67466830

IUPAC3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OCC(C)(C)C(=O)O)c1OC
InChIInChI=1S/C22H24O6/c1-22(2,21(24)25)12-28-19-16(9-11-18(26-3)20(19)27-4)13-6-5-7-15-14(13)8-10-17(15)23/h5-7,9,11H,8,10,12H2,1-4H3,(H,24,25)
InChIKeyDNAHZNRGSFGOKI-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.99
Rot. Bonds7

About 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid

3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 67466830) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid
PubChem CID67466830
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OCC(C)(C)C(=O)O)c1OC
InChIInChI=1S/C22H24O6/c1-22(2,21(24)25)12-28-19-16(9-11-18(26-3)20(19)27-4)13-6-5-7-15-14(13)8-10-17(15)23/h5-7,9,11H,8,10,12H2,1-4H3,(H,24,25)
InChIKeyDNAHZNRGSFGOKI-UHFFFAOYSA-N
XLogP3.99
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid (CID 67466830) is 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid is COc1ccc(-c2cccc3c2CCC3=O)c(OCC(C)(C)C(=O)O)c1OC.
What is the InChIKey of 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is DNAHZNRGSFGOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-22(2,21(24)25)12-28-19-16(9-11-18(26-3)20(19)27-4)13-6-5-7-15-14(13)8-10-17(15)23/h5-7,9,11H,8,10,12H2,1-4H3,(H,24,25).
What are the key properties of 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid?
3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 67466830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).