[3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate

C22H22O7 — CID 171378437

IUPAC[3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate
SMILESCCOc1ccc(-c2oc3cc(OC(C)=O)ccc3c2OC(C)=O)cc1OCC
InChIInChI=1S/C22H22O7/c1-5-25-18-10-7-15(11-20(18)26-6-2)21-22(28-14(4)24)17-9-8-16(27-13(3)23)12-19(17)29-21/h7-12H,5-6H2,1-4H3
InChIKeySNQXHBPVFFCPOR-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.75
Rot. Bonds7

About [3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate

[3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate (PubChem CID 171378437) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is [3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate
PubChem CID171378437
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate
SMILESCCOc1ccc(-c2oc3cc(OC(C)=O)ccc3c2OC(C)=O)cc1OCC
InChIInChI=1S/C22H22O7/c1-5-25-18-10-7-15(11-20(18)26-6-2)21-22(28-14(4)24)17-9-8-16(27-13(3)23)12-19(17)29-21/h7-12H,5-6H2,1-4H3
InChIKeySNQXHBPVFFCPOR-UHFFFAOYSA-N
XLogP4.75
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate?
The IUPAC name of [3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate (CID 171378437) is [3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate.
What is the SMILES notation for [3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate?
The canonical SMILES for [3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate is CCOc1ccc(-c2oc3cc(OC(C)=O)ccc3c2OC(C)=O)cc1OCC.
What is the InChIKey of [3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate?
The InChIKey is SNQXHBPVFFCPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O7/c1-5-25-18-10-7-15(11-20(18)26-6-2)21-22(28-14(4)24)17-9-8-16(27-13(3)23)12-19(17)29-21/h7-12H,5-6H2,1-4H3.
What are the key properties of [3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate?
[3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate has a molecular weight of 398.41 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-(3,4-diethoxyphenyl)-1-benzofuran-6-yl] acetate is sourced from PubChem (CID 171378437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).