3-acetyl-5-ethoxy-2-iodobenzaldehyde

C11H11IO3 — CID 171024794

IUPAC3-acetyl-5-ethoxy-2-iodobenzaldehyde
SMILESCCOc1cc(C=O)c(I)c(C(C)=O)c1
InChIInChI=1S/C11H11IO3/c1-3-15-9-4-8(6-13)11(12)10(5-9)7(2)14/h4-6H,3H2,1-2H3
InChIKeyMPFVOFIVDCJWER-UHFFFAOYSA-N
MW318.11 g/mol
LogP2.70
Rot. Bonds4

About 3-acetyl-5-ethoxy-2-iodobenzaldehyde

3-acetyl-5-ethoxy-2-iodobenzaldehyde (PubChem CID 171024794) has the molecular formula C11H11IO3 and a molecular weight of 318.11 g/mol. Its IUPAC name is 3-acetyl-5-ethoxy-2-iodobenzaldehyde.

Molecular Properties

Compound Name3-acetyl-5-ethoxy-2-iodobenzaldehyde
PubChem CID171024794
Molecular FormulaC11H11IO3
Molecular Weight318.11 g/mol
Exact Mass317.98
IUPAC Name3-acetyl-5-ethoxy-2-iodobenzaldehyde
SMILESCCOc1cc(C=O)c(I)c(C(C)=O)c1
InChIInChI=1S/C11H11IO3/c1-3-15-9-4-8(6-13)11(12)10(5-9)7(2)14/h4-6H,3H2,1-2H3
InChIKeyMPFVOFIVDCJWER-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

3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde
CID 171023497
3-acetyl-5-(difluoromethoxy)-2-iodobenzaldehyde
CID 171032061
2-acetyl-3-bromo-5-ethoxybenzaldehyde
CID 171001063
5-acetyl-4-bromo-2-ethoxybenzaldehyde
CID 171001056
1-(2,5-diethoxyphenyl)ethanone
CID 4075332
1-(3-amino-2-chloro-5-ethoxyphenyl)ethanone
CID 131311738
5-ethoxy-2-hydroxy-3-methoxybenzaldehyde
CID 134891933
(4-ethoxy-2-formylphenyl)boronic acid
CID 52987974
4-acetyl-2-ethoxy-5-nitrobenzaldehyde
CID 171015939
2-(2-acetyl-5-ethoxyphenyl)acetaldehyde
CID 53375331
1-[2-(difluoromethyl)-5-ethoxy-3-ethylphenyl]ethanone
CID 171032429
1-(4-ethoxy-3-iodo-2-methylphenyl)ethanone
CID 171012647

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-ethoxy-2-iodobenzaldehyde?
The IUPAC name of 3-acetyl-5-ethoxy-2-iodobenzaldehyde (CID 171024794) is 3-acetyl-5-ethoxy-2-iodobenzaldehyde.
What is the SMILES notation for 3-acetyl-5-ethoxy-2-iodobenzaldehyde?
The canonical SMILES for 3-acetyl-5-ethoxy-2-iodobenzaldehyde is CCOc1cc(C=O)c(I)c(C(C)=O)c1.
What is the InChIKey of 3-acetyl-5-ethoxy-2-iodobenzaldehyde?
The InChIKey is MPFVOFIVDCJWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO3/c1-3-15-9-4-8(6-13)11(12)10(5-9)7(2)14/h4-6H,3H2,1-2H3.
What are the key properties of 3-acetyl-5-ethoxy-2-iodobenzaldehyde?
3-acetyl-5-ethoxy-2-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 3-acetyl-5-ethoxy-2-iodobenzaldehyde is sourced from PubChem (CID 171024794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).