(2-iodo-4,5-dimethoxyphenyl) acetate

C10H11IO4 — CID 171366364

IUPAC(2-iodo-4,5-dimethoxyphenyl) acetate
SMILESCOc1cc(I)c(OC(C)=O)cc1OC
InChIInChI=1S/C10H11IO4/c1-6(12)15-8-5-10(14-3)9(13-2)4-7(8)11/h4-5H,1-3H3
InChIKeyDJYZHRXLFBABLU-UHFFFAOYSA-N
MW322.10 g/mol
LogP2.23
Rot. Bonds3

About (2-iodo-4,5-dimethoxyphenyl) acetate

(2-iodo-4,5-dimethoxyphenyl) acetate (PubChem CID 171366364) has the molecular formula C10H11IO4 and a molecular weight of 322.10 g/mol. Its IUPAC name is (2-iodo-4,5-dimethoxyphenyl) acetate.

Molecular Properties

Compound Name(2-iodo-4,5-dimethoxyphenyl) acetate
PubChem CID171366364
Molecular FormulaC10H11IO4
Molecular Weight322.10 g/mol
Exact Mass321.97
IUPAC Name(2-iodo-4,5-dimethoxyphenyl) acetate
SMILESCOc1cc(I)c(OC(C)=O)cc1OC
InChIInChI=1S/C10H11IO4/c1-6(12)15-8-5-10(14-3)9(13-2)4-7(8)11/h4-5H,1-3H3
InChIKeyDJYZHRXLFBABLU-UHFFFAOYSA-N
XLogP2.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 52.23
H-Bond Donors ≤ 50
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

(4-hydroxy-2-iodo-5-methoxyphenyl) acetate
CID 163968493
(4-chloro-2,5-dimethoxyphenyl) acetate
CID 165356212
(2-acetamido-4,5-dimethoxyphenyl) acetate
CID 102408596
(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate
CID 163968494
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate
CID 66651996
(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
CID 166890344
(3,4-dimethoxyphenyl) acetate
CID 593001
(5-bromo-4-cyano-2-methoxyphenyl) acetate
CID 4173681
(6-chloro-4-iodo-3-pyridinyl) acetate
CID 58764257
[4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate
CID 122520347
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541

Frequently Asked Questions

What is the IUPAC name of (2-iodo-4,5-dimethoxyphenyl) acetate?
The IUPAC name of (2-iodo-4,5-dimethoxyphenyl) acetate (CID 171366364) is (2-iodo-4,5-dimethoxyphenyl) acetate.
What is the SMILES notation for (2-iodo-4,5-dimethoxyphenyl) acetate?
The canonical SMILES for (2-iodo-4,5-dimethoxyphenyl) acetate is COc1cc(I)c(OC(C)=O)cc1OC.
What is the InChIKey of (2-iodo-4,5-dimethoxyphenyl) acetate?
The InChIKey is DJYZHRXLFBABLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO4/c1-6(12)15-8-5-10(14-3)9(13-2)4-7(8)11/h4-5H,1-3H3.
What are the key properties of (2-iodo-4,5-dimethoxyphenyl) acetate?
(2-iodo-4,5-dimethoxyphenyl) acetate has a molecular weight of 322.10 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-4,5-dimethoxyphenyl) acetate is sourced from PubChem (CID 171366364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).