1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone

C12H15IO5 — CID 102126873

IUPAC1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone
SMILESCOCOc1cc(OCOC)c(C(C)=O)cc1I
InChIInChI=1S/C12H15IO5/c1-8(14)9-4-10(13)12(18-7-16-3)5-11(9)17-6-15-2/h4-5H,6-7H2,1-3H3
InChIKeyMDXPXXGNORIVLA-UHFFFAOYSA-N
MW366.15 g/mol
LogP2.46
Rot. Bonds7

About 1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone

1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone (PubChem CID 102126873) has the molecular formula C12H15IO5 and a molecular weight of 366.15 g/mol. Its IUPAC name is 1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone
PubChem CID102126873
Molecular FormulaC12H15IO5
Molecular Weight366.15 g/mol
Exact Mass366.00
IUPAC Name1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone
SMILESCOCOc1cc(OCOC)c(C(C)=O)cc1I
InChIInChI=1S/C12H15IO5/c1-8(14)9-4-10(13)12(18-7-16-3)5-11(9)17-6-15-2/h4-5H,6-7H2,1-3H3
InChIKeyMDXPXXGNORIVLA-UHFFFAOYSA-N
XLogP2.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.15
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-5-iodo-4-(methoxymethoxy)benzoate
CID 141498075
1-[6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-5-yl]ethanone
CID 24977225
1-[6-(dimethylamino)-3-(methoxymethoxy)naphthalen-2-yl]ethanone
CID 153489902
1-[2,4,6-tris(methoxymethoxy)phenyl]ethanone
CID 10935461
2-iodo-4-methoxy-1-(methoxymethoxy)benzene
CID 171366957
1-[4-hydroxy-2,6-bis(methoxymethoxy)phenyl]ethanone
CID 156853152
N,N-diethyl-4-iodo-3-(methoxymethoxy)benzamide
CID 22831856
2-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131546917
methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate
CID 57440512
1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanone
CID 22363866
1-(2-ethoxy-5-iodo-4-nitrophenyl)ethanone
CID 171033703
[[2,5-bis(methoxymethoxy)phenyl]-methoxymethylidene]chromium;carbon monoxide
CID 14327199

Frequently Asked Questions

What is the IUPAC name of 1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone?
The IUPAC name of 1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone (CID 102126873) is 1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone is COCOc1cc(OCOC)c(C(C)=O)cc1I.
What is the InChIKey of 1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone?
The InChIKey is MDXPXXGNORIVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO5/c1-8(14)9-4-10(13)12(18-7-16-3)5-11(9)17-6-15-2/h4-5H,6-7H2,1-3H3.
What are the key properties of 1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone?
1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone has a molecular weight of 366.15 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone is sourced from PubChem (CID 102126873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).