1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone

C21H22O4 — CID 24995450

IUPAC1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone
SMILESCOc1c(OCCCc2ccccc2)c(C(C)=O)c(C)c2ccoc12
InChIInChI=1S/C21H22O4/c1-14-17-11-13-25-19(17)21(23-3)20(18(14)15(2)22)24-12-7-10-16-8-5-4-6-9-16/h4-6,8-9,11,13H,7,10,12H2,1-3H3
InChIKeyDTZRIAYHTZYVIW-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.96
Rot. Bonds7

About 1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone

1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone (PubChem CID 24995450) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone
PubChem CID24995450
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone
SMILESCOc1c(OCCCc2ccccc2)c(C(C)=O)c(C)c2ccoc12
InChIInChI=1S/C21H22O4/c1-14-17-11-13-25-19(17)21(23-3)20(18(14)15(2)22)24-12-7-10-16-8-5-4-6-9-16/h4-6,8-9,11,13H,7,10,12H2,1-3H3
InChIKeyDTZRIAYHTZYVIW-UHFFFAOYSA-N
XLogP4.96
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone 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 1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone (CID 24995450) is 1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone is COc1c(OCCCc2ccccc2)c(C(C)=O)c(C)c2ccoc12.
What is the InChIKey of 1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone?
The InChIKey is DTZRIAYHTZYVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-14-17-11-13-25-19(17)21(23-3)20(18(14)15(2)22)24-12-7-10-16-8-5-4-6-9-16/h4-6,8-9,11,13H,7,10,12H2,1-3H3.
What are the key properties of 1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone?
1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone has a molecular weight of 338.40 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 24995450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).