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

C27H34O6 — CID 67465118

IUPAC2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)(C)C(=O)OCC(C)(C)C)c1OC
InChIInChI=1S/C27H34O6/c1-26(2,3)15-33-25(29)27(4,5)16-32-23-20(11-13-22(30-6)24(23)31-7)18-8-10-19-17(14-18)9-12-21(19)28/h8,10-11,13-14H,9,12,15-16H2,1-7H3
InChIKeyAOUPFWLVECWJCH-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.49
Rot. Bonds8

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

2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate (PubChem CID 67465118) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
PubChem CID67465118
Molecular FormulaC27H34O6
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)(C)C(=O)OCC(C)(C)C)c1OC
InChIInChI=1S/C27H34O6/c1-26(2,3)15-33-25(29)27(4,5)16-32-23-20(11-13-22(30-6)24(23)31-7)18-8-10-19-17(14-18)9-12-21(19)28/h8,10-11,13-14H,9,12,15-16H2,1-7H3
InChIKeyAOUPFWLVECWJCH-UHFFFAOYSA-N
XLogP5.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of 2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate (CID 67465118) is 2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for 2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for 2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate is COc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)(C)C(=O)OCC(C)(C)C)c1OC.
What is the InChIKey of 2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate?
The InChIKey is AOUPFWLVECWJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O6/c1-26(2,3)15-33-25(29)27(4,5)16-32-23-20(11-13-22(30-6)24(23)31-7)18-8-10-19-17(14-18)9-12-21(19)28/h8,10-11,13-14H,9,12,15-16H2,1-7H3.
What are the key properties of 2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate?
2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate has a molecular weight of 454.56 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 67465118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).