(4-ethenyl-2-ethoxy-6-iodophenyl) acetate

C12H13IO3 — CID 164549667

IUPAC(4-ethenyl-2-ethoxy-6-iodophenyl) acetate
SMILESC=Cc1cc(I)c(OC(C)=O)c(OCC)c1
InChIInChI=1S/C12H13IO3/c1-4-9-6-10(13)12(16-8(3)14)11(7-9)15-5-2/h4,6-7H,1,5H2,2-3H3
InChIKeyPYTJWSIQFGEYPK-UHFFFAOYSA-N
MW332.14 g/mol
LogP3.26
Rot. Bonds4

About (4-ethenyl-2-ethoxy-6-iodophenyl) acetate

(4-ethenyl-2-ethoxy-6-iodophenyl) acetate (PubChem CID 164549667) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is (4-ethenyl-2-ethoxy-6-iodophenyl) acetate.

Molecular Properties

Compound Name(4-ethenyl-2-ethoxy-6-iodophenyl) acetate
PubChem CID164549667
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Name(4-ethenyl-2-ethoxy-6-iodophenyl) acetate
SMILESC=Cc1cc(I)c(OC(C)=O)c(OCC)c1
InChIInChI=1S/C12H13IO3/c1-4-9-6-10(13)12(16-8(3)14)11(7-9)15-5-2/h4,6-7H,1,5H2,2-3H3
InChIKeyPYTJWSIQFGEYPK-UHFFFAOYSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3-diacetyloxy-5-ethenylphenyl) acetate
CID 54549973
tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate
CID 174348494
tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate
CID 174348498
(3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate
CID 174350722
(4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate
CID 174348031
[2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 5125330
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 124550138
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 3953410
(1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
CID 174348689
(2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
CID 169322082
3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid
CID 876356
methyl 2-(4-ethenyl-2-iodo-6-methoxyphenoxy)acetate
CID 167145356

Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-2-ethoxy-6-iodophenyl) acetate?
The IUPAC name of (4-ethenyl-2-ethoxy-6-iodophenyl) acetate (CID 164549667) is (4-ethenyl-2-ethoxy-6-iodophenyl) acetate.
What is the SMILES notation for (4-ethenyl-2-ethoxy-6-iodophenyl) acetate?
The canonical SMILES for (4-ethenyl-2-ethoxy-6-iodophenyl) acetate is C=Cc1cc(I)c(OC(C)=O)c(OCC)c1.
What is the InChIKey of (4-ethenyl-2-ethoxy-6-iodophenyl) acetate?
The InChIKey is PYTJWSIQFGEYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO3/c1-4-9-6-10(13)12(16-8(3)14)11(7-9)15-5-2/h4,6-7H,1,5H2,2-3H3.
What are the key properties of (4-ethenyl-2-ethoxy-6-iodophenyl) acetate?
(4-ethenyl-2-ethoxy-6-iodophenyl) acetate has a molecular weight of 332.14 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-2-ethoxy-6-iodophenyl) acetate is sourced from PubChem (CID 164549667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).