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

C23H26O7 — CID 71279884

IUPAC2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]ethyl 3-methylbutanoate
SMILESCOc1ccc(-c2cccc3c2COC3=O)c(OCCOC(=O)CC(C)C)c1OC
InChIInChI=1S/C23H26O7/c1-14(2)12-20(24)28-10-11-29-21-16(8-9-19(26-3)22(21)27-4)15-6-5-7-17-18(15)13-30-23(17)25/h5-9,14H,10-13H2,1-4H3
InChIKeyMEETZPHZAIEDCL-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.01
Rot. Bonds9

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

2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]ethyl 3-methylbutanoate (PubChem CID 71279884) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]ethyl 3-methylbutanoate.

Molecular Properties

Compound Name2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]ethyl 3-methylbutanoate
PubChem CID71279884
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]ethyl 3-methylbutanoate
SMILESCOc1ccc(-c2cccc3c2COC3=O)c(OCCOC(=O)CC(C)C)c1OC
InChIInChI=1S/C23H26O7/c1-14(2)12-20(24)28-10-11-29-21-16(8-9-19(26-3)22(21)27-4)15-6-5-7-17-18(15)13-30-23(17)25/h5-9,14H,10-13H2,1-4H3
InChIKeyMEETZPHZAIEDCL-UHFFFAOYSA-N
XLogP4.01
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.01
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-4-yl)phenoxy]ethyl 3-methylbutanoate?
The IUPAC name of 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]ethyl 3-methylbutanoate (CID 71279884) is 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]ethyl 3-methylbutanoate.
What is the SMILES notation for 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]ethyl 3-methylbutanoate?
The canonical SMILES for 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]ethyl 3-methylbutanoate is COc1ccc(-c2cccc3c2COC3=O)c(OCCOC(=O)CC(C)C)c1OC.
What is the InChIKey of 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]ethyl 3-methylbutanoate?
The InChIKey is MEETZPHZAIEDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O7/c1-14(2)12-20(24)28-10-11-29-21-16(8-9-19(26-3)22(21)27-4)15-6-5-7-17-18(15)13-30-23(17)25/h5-9,14H,10-13H2,1-4H3.
What are the key properties of 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]ethyl 3-methylbutanoate?
2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]ethyl 3-methylbutanoate has a molecular weight of 414.45 g/mol, XLogP of 4.01, 9 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-4-yl)phenoxy]ethyl 3-methylbutanoate is sourced from PubChem (CID 71279884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).