3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde

C21H23NO4 — CID 87846212

IUPAC3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde
SMILESCCN(CC)c1ccc2cc(-c3cc(OC)cc(C=O)c3OC)oc2c1
InChIInChI=1S/C21H23NO4/c1-5-22(6-2)16-8-7-14-10-20(26-19(14)11-16)18-12-17(24-3)9-15(13-23)21(18)25-4/h7-13H,5-6H2,1-4H3
InChIKeyISAIIOXBULUOEC-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.78
Rot. Bonds7

About 3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde

3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde (PubChem CID 87846212) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde
PubChem CID87846212
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde
SMILESCCN(CC)c1ccc2cc(-c3cc(OC)cc(C=O)c3OC)oc2c1
InChIInChI=1S/C21H23NO4/c1-5-22(6-2)16-8-7-14-10-20(26-19(14)11-16)18-12-17(24-3)9-15(13-23)21(18)25-4/h7-13H,5-6H2,1-4H3
InChIKeyISAIIOXBULUOEC-UHFFFAOYSA-N
XLogP4.78
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde?
The IUPAC name of 3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde (CID 87846212) is 3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde.
What is the SMILES notation for 3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde?
The canonical SMILES for 3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde is CCN(CC)c1ccc2cc(-c3cc(OC)cc(C=O)c3OC)oc2c1.
What is the InChIKey of 3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde?
The InChIKey is ISAIIOXBULUOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-5-22(6-2)16-8-7-14-10-20(26-19(14)11-16)18-12-17(24-3)9-15(13-23)21(18)25-4/h7-13H,5-6H2,1-4H3.
What are the key properties of 3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde?
3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde has a molecular weight of 353.42 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(diethylamino)-1-benzofuran-2-yl]-2,5-dimethoxybenzaldehyde is sourced from PubChem (CID 87846212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).