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

C21H22O7 — CID 67465056

IUPAC2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl propanoate
SMILESCCC(=O)OCCOc1c(-c2ccc3c(c2)COC3=O)ccc(OC)c1OC
InChIInChI=1S/C21H22O7/c1-4-18(22)26-9-10-27-19-15(7-8-17(24-2)20(19)25-3)13-5-6-16-14(11-13)12-28-21(16)23/h5-8,11H,4,9-10,12H2,1-3H3
InChIKeyHRHMXRPRMVQUGJ-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.37
Rot. Bonds8

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

2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl propanoate (PubChem CID 67465056) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl propanoate.

Molecular Properties

Compound Name2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl propanoate
PubChem CID67465056
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl propanoate
SMILESCCC(=O)OCCOc1c(-c2ccc3c(c2)COC3=O)ccc(OC)c1OC
InChIInChI=1S/C21H22O7/c1-4-18(22)26-9-10-27-19-15(7-8-17(24-2)20(19)25-3)13-5-6-16-14(11-13)12-28-21(16)23/h5-8,11H,4,9-10,12H2,1-3H3
InChIKeyHRHMXRPRMVQUGJ-UHFFFAOYSA-N
XLogP3.37
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.37
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 propanoate?
The IUPAC name of 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl propanoate (CID 67465056) is 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl propanoate.
What is the SMILES notation for 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl propanoate?
The canonical SMILES for 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl propanoate is CCC(=O)OCCOc1c(-c2ccc3c(c2)COC3=O)ccc(OC)c1OC.
What is the InChIKey of 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl propanoate?
The InChIKey is HRHMXRPRMVQUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-4-18(22)26-9-10-27-19-15(7-8-17(24-2)20(19)25-3)13-5-6-16-14(11-13)12-28-21(16)23/h5-8,11H,4,9-10,12H2,1-3H3.
What are the key properties of 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl propanoate?
2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl propanoate has a molecular weight of 386.40 g/mol, XLogP of 3.37, 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 propanoate is sourced from PubChem (CID 67465056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).