4-acetyl-2-ethoxy-6-iodobenzaldehyde

C11H11IO3 — CID 171025015

IUPAC4-acetyl-2-ethoxy-6-iodobenzaldehyde
SMILESCCOc1cc(C(C)=O)cc(I)c1C=O
InChIInChI=1S/C11H11IO3/c1-3-15-11-5-8(7(2)14)4-10(12)9(11)6-13/h4-6H,3H2,1-2H3
InChIKeyDGUAHTNRJMOMNV-UHFFFAOYSA-N
MW318.11 g/mol
LogP2.70
Rot. Bonds4

About 4-acetyl-2-ethoxy-6-iodobenzaldehyde

4-acetyl-2-ethoxy-6-iodobenzaldehyde (PubChem CID 171025015) has the molecular formula C11H11IO3 and a molecular weight of 318.11 g/mol. Its IUPAC name is 4-acetyl-2-ethoxy-6-iodobenzaldehyde.

Molecular Properties

Compound Name4-acetyl-2-ethoxy-6-iodobenzaldehyde
PubChem CID171025015
Molecular FormulaC11H11IO3
Molecular Weight318.11 g/mol
Exact Mass317.98
IUPAC Name4-acetyl-2-ethoxy-6-iodobenzaldehyde
SMILESCCOc1cc(C(C)=O)cc(I)c1C=O
InChIInChI=1S/C11H11IO3/c1-3-15-11-5-8(7(2)14)4-10(12)9(11)6-13/h4-6H,3H2,1-2H3
InChIKeyDGUAHTNRJMOMNV-UHFFFAOYSA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-2-bromo-6-ethoxybenzaldehyde
CID 171001177
1-(4-acetyl-3,5-diethoxyphenyl)ethanone
CID 155595563
methyl 3-ethoxy-4-hydroxy-5-iodobenzoate
CID 90422929
2-ethoxy-4,6-dihydroxybenzaldehyde
CID 130024854
1-(3-bromo-5-ethoxy-4-fluorophenyl)ethanone
CID 171000856
2-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131546917
1-(4-ethoxy-5-fluoro-2-iodophenyl)ethanone
CID 131310764
1-(2-ethoxy-4-ethyl-6-iodophenyl)ethanone
CID 171033650
1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethanone
CID 162497626
5-(difluoromethyl)-3-ethoxyphthalaldehyde
CID 171028088
1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171028104
1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone
CID 155595614

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-ethoxy-6-iodobenzaldehyde?
The IUPAC name of 4-acetyl-2-ethoxy-6-iodobenzaldehyde (CID 171025015) is 4-acetyl-2-ethoxy-6-iodobenzaldehyde.
What is the SMILES notation for 4-acetyl-2-ethoxy-6-iodobenzaldehyde?
The canonical SMILES for 4-acetyl-2-ethoxy-6-iodobenzaldehyde is CCOc1cc(C(C)=O)cc(I)c1C=O.
What is the InChIKey of 4-acetyl-2-ethoxy-6-iodobenzaldehyde?
The InChIKey is DGUAHTNRJMOMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO3/c1-3-15-11-5-8(7(2)14)4-10(12)9(11)6-13/h4-6H,3H2,1-2H3.
What are the key properties of 4-acetyl-2-ethoxy-6-iodobenzaldehyde?
4-acetyl-2-ethoxy-6-iodobenzaldehyde has a molecular weight of 318.11 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-ethoxy-6-iodobenzaldehyde is sourced from PubChem (CID 171025015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).