(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate

C11H11IO5 — CID 66651996

IUPAC(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate
SMILESCOc1ccc(OC(C)=O)c(OC(C)=O)c1I
InChIInChI=1S/C11H11IO5/c1-6(13)16-9-5-4-8(15-3)10(12)11(9)17-7(2)14/h4-5H,1-3H3
InChIKeyAFJHNUCFMZFJMU-UHFFFAOYSA-N
MW350.11 g/mol
LogP2.15
Rot. Bonds3

About (2-acetyloxy-3-iodo-4-methoxyphenyl) acetate

(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate (PubChem CID 66651996) has the molecular formula C11H11IO5 and a molecular weight of 350.11 g/mol. Its IUPAC name is (2-acetyloxy-3-iodo-4-methoxyphenyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate
PubChem CID66651996
Molecular FormulaC11H11IO5
Molecular Weight350.11 g/mol
Exact Mass349.97
IUPAC Name(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate
SMILESCOc1ccc(OC(C)=O)c(OC(C)=O)c1I
InChIInChI=1S/C11H11IO5/c1-6(13)16-9-5-4-8(15-3)10(12)11(9)17-7(2)14/h4-5H,1-3H3
InChIKeyAFJHNUCFMZFJMU-UHFFFAOYSA-N
XLogP2.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.11
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate
CID 163968494
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
2,3-diiodo-1,4-dimethoxybenzene
CID 11653980
(2-iodo-4,5-dimethoxyphenyl) acetate
CID 171366364
(3-bromo-2,6-dimethoxyphenyl) acetate
CID 91102883
(2,6-dichloro-3-methoxyphenyl) acetate
CID 57203396
(2-chloro-3-formyl-6-methoxyphenyl) acetate
CID 14450993
1-(5-iodo-6-methoxynaphthalen-2-yl)ethanone
CID 163524039
(3-acetyloxy-4-methoxyphenyl)boronic acid
CID 119084154
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
(4-chloro-2-methoxyphenyl) acetate
CID 45073631

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-iodo-4-methoxyphenyl) acetate?
The IUPAC name of (2-acetyloxy-3-iodo-4-methoxyphenyl) acetate (CID 66651996) is (2-acetyloxy-3-iodo-4-methoxyphenyl) acetate.
What is the SMILES notation for (2-acetyloxy-3-iodo-4-methoxyphenyl) acetate?
The canonical SMILES for (2-acetyloxy-3-iodo-4-methoxyphenyl) acetate is COc1ccc(OC(C)=O)c(OC(C)=O)c1I.
What is the InChIKey of (2-acetyloxy-3-iodo-4-methoxyphenyl) acetate?
The InChIKey is AFJHNUCFMZFJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO5/c1-6(13)16-9-5-4-8(15-3)10(12)11(9)17-7(2)14/h4-5H,1-3H3.
What are the key properties of (2-acetyloxy-3-iodo-4-methoxyphenyl) acetate?
(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate has a molecular weight of 350.11 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-iodo-4-methoxyphenyl) acetate is sourced from PubChem (CID 66651996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).