(4-hydroxy-2-iodo-5-methoxyphenyl) acetate

C9H9IO4 — CID 163968493

IUPAC(4-hydroxy-2-iodo-5-methoxyphenyl) acetate
SMILESCOc1cc(OC(C)=O)c(I)cc1O
InChIInChI=1S/C9H9IO4/c1-5(11)14-8-4-9(13-2)7(12)3-6(8)10/h3-4,12H,1-2H3
InChIKeyLTUPIZSGGSECFU-UHFFFAOYSA-N
MW308.07 g/mol
LogP1.93
Rot. Bonds2

About (4-hydroxy-2-iodo-5-methoxyphenyl) acetate

(4-hydroxy-2-iodo-5-methoxyphenyl) acetate (PubChem CID 163968493) has the molecular formula C9H9IO4 and a molecular weight of 308.07 g/mol. Its IUPAC name is (4-hydroxy-2-iodo-5-methoxyphenyl) acetate.

Molecular Properties

Compound Name(4-hydroxy-2-iodo-5-methoxyphenyl) acetate
PubChem CID163968493
Molecular FormulaC9H9IO4
Molecular Weight308.07 g/mol
Exact Mass307.95
IUPAC Name(4-hydroxy-2-iodo-5-methoxyphenyl) acetate
SMILESCOc1cc(OC(C)=O)c(I)cc1O
InChIInChI=1S/C9H9IO4/c1-5(11)14-8-4-9(13-2)7(12)3-6(8)10/h3-4,12H,1-2H3
InChIKeyLTUPIZSGGSECFU-UHFFFAOYSA-N
XLogP1.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.07
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-iodo-4,5-dimethoxyphenyl) acetate
CID 171366364
4-iodo-2,5-dimethoxyphenol
CID 10850321
(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate
CID 163968494
(4-chloro-2,5-dimethoxyphenyl) acetate
CID 165356212
4-(1-ethoxyethoxy)-5-iodo-2-methoxyphenol
CID 166892200
(2-acetamido-4,5-dimethoxyphenyl) acetate
CID 102408596
(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate
CID 66651996
(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
CID 166890344
5-methoxybenzene-1,2,4-triol
CID 20551665
(6-chloro-4-iodo-3-pyridinyl) acetate
CID 58764257
4-iodo-5-methoxy-2-methylphenol
CID 166815772
(2,4-dihydroxy-3-iodo-5-methoxyphenyl) 2-methylprop-2-enoate
CID 163887964

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-iodo-5-methoxyphenyl) acetate?
The IUPAC name of (4-hydroxy-2-iodo-5-methoxyphenyl) acetate (CID 163968493) is (4-hydroxy-2-iodo-5-methoxyphenyl) acetate.
What is the SMILES notation for (4-hydroxy-2-iodo-5-methoxyphenyl) acetate?
The canonical SMILES for (4-hydroxy-2-iodo-5-methoxyphenyl) acetate is COc1cc(OC(C)=O)c(I)cc1O.
What is the InChIKey of (4-hydroxy-2-iodo-5-methoxyphenyl) acetate?
The InChIKey is LTUPIZSGGSECFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO4/c1-5(11)14-8-4-9(13-2)7(12)3-6(8)10/h3-4,12H,1-2H3.
What are the key properties of (4-hydroxy-2-iodo-5-methoxyphenyl) acetate?
(4-hydroxy-2-iodo-5-methoxyphenyl) acetate has a molecular weight of 308.07 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-iodo-5-methoxyphenyl) acetate is sourced from PubChem (CID 163968493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).