butyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate

C24H28O7 — CID 67467687

IUPACbutyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)Oc1c(-c2cccc3c2COC3=O)ccc(OC)c1OC
InChIInChI=1S/C24H28O7/c1-6-7-13-29-23(26)24(2,3)31-20-16(11-12-19(27-4)21(20)28-5)15-9-8-10-17-18(15)14-30-22(17)25/h8-12H,6-7,13-14H2,1-5H3
InChIKeyJRAYHHAWPXXBFL-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.54
Rot. Bonds9

About butyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate

butyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate (PubChem CID 67467687) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is butyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namebutyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate
PubChem CID67467687
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Namebutyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)Oc1c(-c2cccc3c2COC3=O)ccc(OC)c1OC
InChIInChI=1S/C24H28O7/c1-6-7-13-29-23(26)24(2,3)31-20-16(11-12-19(27-4)21(20)28-5)15-9-8-10-17-18(15)14-30-22(17)25/h8-12H,6-7,13-14H2,1-5H3
InChIKeyJRAYHHAWPXXBFL-UHFFFAOYSA-N
XLogP4.54
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate?
The IUPAC name of butyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate (CID 67467687) is butyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for butyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate?
The canonical SMILES for butyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate is CCCCOC(=O)C(C)(C)Oc1c(-c2cccc3c2COC3=O)ccc(OC)c1OC.
What is the InChIKey of butyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate?
The InChIKey is JRAYHHAWPXXBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O7/c1-6-7-13-29-23(26)24(2,3)31-20-16(11-12-19(27-4)21(20)28-5)15-9-8-10-17-18(15)14-30-22(17)25/h8-12H,6-7,13-14H2,1-5H3.
What are the key properties of butyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate?
butyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate has a molecular weight of 428.48 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 67467687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).