[5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate

C11H12ClIO3 — CID 101011806

IUPAC[5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate
SMILESCOc1cc(I)c(COC(C)=O)cc1CCl
InChIInChI=1S/C11H12ClIO3/c1-7(14)16-6-9-3-8(5-12)11(15-2)4-10(9)13/h3-4H,5-6H2,1-2H3
InChIKeyVVWOZYZECHEJRQ-UHFFFAOYSA-N
MW354.57 g/mol
LogP3.10
Rot. Bonds4

About [5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate

[5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate (PubChem CID 101011806) has the molecular formula C11H12ClIO3 and a molecular weight of 354.57 g/mol. Its IUPAC name is [5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate.

Molecular Properties

Compound Name[5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate
PubChem CID101011806
Molecular FormulaC11H12ClIO3
Molecular Weight354.57 g/mol
Exact Mass353.95
IUPAC Name[5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate
SMILESCOc1cc(I)c(COC(C)=O)cc1CCl
InChIInChI=1S/C11H12ClIO3/c1-7(14)16-6-9-3-8(5-12)11(15-2)4-10(9)13/h3-4H,5-6H2,1-2H3
InChIKeyVVWOZYZECHEJRQ-UHFFFAOYSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.57
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-6-methoxyphenyl)methyl acetate
CID 162054633
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate
CID 86673308
(2-acetyloxyphenyl)methyl acetate
CID 10889107
[3-(acetyloxymethyl)-5-methoxy-2-methylphenyl]methyl acetate
CID 3609489
3-(acetyloxymethyl)-4-methoxybenzenediazonium
CID 134878132
tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate
CID 67318979
2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one
CID 131346277
(2-iodo-4,5-dimethoxyphenyl) acetate
CID 171366364
1-chloro-3-(4-iodo-2-methoxyphenyl)propan-2-one
CID 170836844
methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate
CID 171023050
[3-(2,3-dimethoxyphenyl)phenyl]methyl acetate
CID 175266062

Frequently Asked Questions

What is the IUPAC name of [5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate?
The IUPAC name of [5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate (CID 101011806) is [5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate.
What is the SMILES notation for [5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate?
The canonical SMILES for [5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate is COc1cc(I)c(COC(C)=O)cc1CCl.
What is the InChIKey of [5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate?
The InChIKey is VVWOZYZECHEJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIO3/c1-7(14)16-6-9-3-8(5-12)11(15-2)4-10(9)13/h3-4H,5-6H2,1-2H3.
What are the key properties of [5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate?
[5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate has a molecular weight of 354.57 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(chloromethyl)-2-iodo-4-methoxyphenyl]methyl acetate is sourced from PubChem (CID 101011806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).