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

C27H32O6 — CID 71278396

IUPACcyclobutylmethyl 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)OCC2CCC2)c1OC
InChIInChI=1S/C27H32O6/c1-27(2,26(29)32-15-17-6-5-7-17)16-33-24-21(11-13-23(30-3)25(24)31-4)19-8-10-20-18(14-19)9-12-22(20)28/h8,10-11,13-14,17H,5-7,9,12,15-16H2,1-4H3
InChIKeyKYUVEFHJIZMKNO-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.25
Rot. Bonds9

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

cyclobutylmethyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate (PubChem CID 71278396) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is cyclobutylmethyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namecyclobutylmethyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
PubChem CID71278396
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Namecyclobutylmethyl 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)OCC2CCC2)c1OC
InChIInChI=1S/C27H32O6/c1-27(2,26(29)32-15-17-6-5-7-17)16-33-24-21(11-13-23(30-3)25(24)31-4)19-8-10-20-18(14-19)9-12-22(20)28/h8,10-11,13-14,17H,5-7,9,12,15-16H2,1-4H3
InChIKeyKYUVEFHJIZMKNO-UHFFFAOYSA-N
XLogP5.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of cyclobutylmethyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate (CID 71278396) is cyclobutylmethyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for cyclobutylmethyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for cyclobutylmethyl 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)OCC2CCC2)c1OC.
What is the InChIKey of cyclobutylmethyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate?
The InChIKey is KYUVEFHJIZMKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-27(2,26(29)32-15-17-6-5-7-17)16-33-24-21(11-13-23(30-3)25(24)31-4)19-8-10-20-18(14-19)9-12-22(20)28/h8,10-11,13-14,17H,5-7,9,12,15-16H2,1-4H3.
What are the key properties of cyclobutylmethyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate?
cyclobutylmethyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate has a molecular weight of 452.55 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 71278396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).