3-ethoxy-1-(4-iodophenyl)butan-2-one

C12H15IO2 — CID 58079389

IUPAC3-ethoxy-1-(4-iodophenyl)butan-2-one
SMILESCCOC(C)C(=O)Cc1ccc(I)cc1
InChIInChI=1S/C12H15IO2/c1-3-15-9(2)12(14)8-10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyUDUJFVQZXUXTQE-UHFFFAOYSA-N
MW318.15 g/mol
LogP2.83
Rot. Bonds5

About 3-ethoxy-1-(4-iodophenyl)butan-2-one

3-ethoxy-1-(4-iodophenyl)butan-2-one (PubChem CID 58079389) has the molecular formula C12H15IO2 and a molecular weight of 318.15 g/mol. Its IUPAC name is 3-ethoxy-1-(4-iodophenyl)butan-2-one.

Molecular Properties

Compound Name3-ethoxy-1-(4-iodophenyl)butan-2-one
PubChem CID58079389
Molecular FormulaC12H15IO2
Molecular Weight318.15 g/mol
Exact Mass318.01
IUPAC Name3-ethoxy-1-(4-iodophenyl)butan-2-one
SMILESCCOC(C)C(=O)Cc1ccc(I)cc1
InChIInChI=1S/C12H15IO2/c1-3-15-9(2)12(14)8-10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyUDUJFVQZXUXTQE-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(4-iodophenyl)-4-methoxybutan-2-one
CID 116594145
3-(4-iodophenyl)-1,1-dimethoxypropan-2-one
CID 79492104
1-(4-iodophenyl)-3-methylhexan-2-one
CID 114974127
3-ethoxy-1-(4-ethylphenyl)-4-methylpentan-2-one
CID 116708620
1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one
CID 79494965
2-ethoxy-3-(4-iodophenyl)propanoic acid
CID 133245448
1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586957
3-ethoxy-1-(furan-2-yl)butan-2-one
CID 83171550
2-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 43799619
1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one
CID 64540053
1-(4-iodophenyl)-5-methoxyhexan-2-one
CID 105103190
3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one
CID 116747014

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(4-iodophenyl)butan-2-one?
The IUPAC name of 3-ethoxy-1-(4-iodophenyl)butan-2-one (CID 58079389) is 3-ethoxy-1-(4-iodophenyl)butan-2-one.
What is the SMILES notation for 3-ethoxy-1-(4-iodophenyl)butan-2-one?
The canonical SMILES for 3-ethoxy-1-(4-iodophenyl)butan-2-one is CCOC(C)C(=O)Cc1ccc(I)cc1.
What is the InChIKey of 3-ethoxy-1-(4-iodophenyl)butan-2-one?
The InChIKey is UDUJFVQZXUXTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO2/c1-3-15-9(2)12(14)8-10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 3-ethoxy-1-(4-iodophenyl)butan-2-one?
3-ethoxy-1-(4-iodophenyl)butan-2-one has a molecular weight of 318.15 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(4-iodophenyl)butan-2-one is sourced from PubChem (CID 58079389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).