2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate

C24H28O7 — CID 67467224

IUPAC2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OC(C)(C)C(=O)OCC(C)C)c1OC
InChIInChI=1S/C24H28O7/c1-14(2)12-30-23(26)24(3,4)31-20-17(9-10-19(27-5)21(20)28-6)15-7-8-18-16(11-15)13-29-22(18)25/h7-11,14H,12-13H2,1-6H3
InChIKeyQGTJLFRQKWALPU-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.40
Rot. Bonds8

About 2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate

2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate (PubChem CID 67467224) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate
PubChem CID67467224
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OC(C)(C)C(=O)OCC(C)C)c1OC
InChIInChI=1S/C24H28O7/c1-14(2)12-30-23(26)24(3,4)31-20-17(9-10-19(27-5)21(20)28-6)15-7-8-18-16(11-15)13-29-22(18)25/h7-11,14H,12-13H2,1-6H3
InChIKeyQGTJLFRQKWALPU-UHFFFAOYSA-N
XLogP4.40
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate?
The IUPAC name of 2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate (CID 67467224) is 2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for 2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate?
The canonical SMILES for 2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate is COc1ccc(-c2ccc3c(c2)COC3=O)c(OC(C)(C)C(=O)OCC(C)C)c1OC.
What is the InChIKey of 2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate?
The InChIKey is QGTJLFRQKWALPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O7/c1-14(2)12-30-23(26)24(3,4)31-20-17(9-10-19(27-5)21(20)28-6)15-7-8-18-16(11-15)13-29-22(18)25/h7-11,14H,12-13H2,1-6H3.
What are the key properties of 2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate?
2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate has a molecular weight of 428.48 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 67467224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).