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

C24H28O7 — CID 67464821

IUPAC2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCCOC(=O)CC(C)(C)C)c1OC
InChIInChI=1S/C24H28O7/c1-24(2,3)13-20(25)29-10-11-30-21-17(8-9-19(27-4)22(21)28-5)15-6-7-18-16(12-15)14-31-23(18)26/h6-9,12H,10-11,13-14H2,1-5H3
InChIKeyAMWCBRYTUKJFJH-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.40
Rot. Bonds8

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

2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate (PubChem CID 67464821) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate
PubChem CID67464821
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCCOC(=O)CC(C)(C)C)c1OC
InChIInChI=1S/C24H28O7/c1-24(2,3)13-20(25)29-10-11-30-21-17(8-9-19(27-4)22(21)28-5)15-6-7-18-16(12-15)14-31-23(18)26/h6-9,12H,10-11,13-14H2,1-5H3
InChIKeyAMWCBRYTUKJFJH-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

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 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate?
The IUPAC name of 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate (CID 67464821) is 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate.
What is the SMILES notation for 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate?
The canonical SMILES for 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate is COc1ccc(-c2ccc3c(c2)COC3=O)c(OCCOC(=O)CC(C)(C)C)c1OC.
What is the InChIKey of 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate?
The InChIKey is AMWCBRYTUKJFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O7/c1-24(2,3)13-20(25)29-10-11-30-21-17(8-9-19(27-4)22(21)28-5)15-6-7-18-16(12-15)14-31-23(18)26/h6-9,12H,10-11,13-14H2,1-5H3.
What are the key properties of 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate?
2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate 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-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate is sourced from PubChem (CID 67464821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).