7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde

C21H24O4 — CID 59434117

IUPAC7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde
SMILESCCOCCOc1ccc(-c2cc(C=O)cc3c2OC(C)(C)C3)cc1
InChIInChI=1S/C21H24O4/c1-4-23-9-10-24-18-7-5-16(6-8-18)19-12-15(14-22)11-17-13-21(2,3)25-20(17)19/h5-8,11-12,14H,4,9-10,13H2,1-3H3
InChIKeyFSIUXYKHYCFZSJ-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.29
Rot. Bonds7

About 7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde

7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde (PubChem CID 59434117) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde
PubChem CID59434117
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde
SMILESCCOCCOc1ccc(-c2cc(C=O)cc3c2OC(C)(C)C3)cc1
InChIInChI=1S/C21H24O4/c1-4-23-9-10-24-18-7-5-16(6-8-18)19-12-15(14-22)11-17-13-21(2,3)25-20(17)19/h5-8,11-12,14H,4,9-10,13H2,1-3H3
InChIKeyFSIUXYKHYCFZSJ-UHFFFAOYSA-N
XLogP4.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde?
The IUPAC name of 7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde (CID 59434117) is 7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde?
The canonical SMILES for 7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde is CCOCCOc1ccc(-c2cc(C=O)cc3c2OC(C)(C)C3)cc1.
What is the InChIKey of 7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde?
The InChIKey is FSIUXYKHYCFZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-4-23-9-10-24-18-7-5-16(6-8-18)19-12-15(14-22)11-17-13-21(2,3)25-20(17)19/h5-8,11-12,14H,4,9-10,13H2,1-3H3.
What are the key properties of 7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde?
7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde has a molecular weight of 340.42 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-ethoxyethoxy)phenyl]-2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 59434117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).