(3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol

C20H18I2O6 — CID 167639033

IUPAC(3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol
SMILESC=Cc1cc(O)c(I)c(O)c1.C=Cc1cc(OC(C)=O)c(I)c(OC(C)=O)c1
InChIInChI=1S/C12H11IO4.C8H7IO2/c1-4-9-5-10(16-7(2)14)12(13)11(6-9)17-8(3)15;1-2-5-3-6(10)8(9)7(11)4-5/h4-6H,1H2,2-3H3;2-4,10-11H,1H2
InChIKeyOWZHOJNFRNIWCL-UHFFFAOYSA-N
MW608.17 g/mol
LogP5.13
Rot. Bonds4

About (3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol

(3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol (PubChem CID 167639033) has the molecular formula C20H18I2O6 and a molecular weight of 608.17 g/mol. Its IUPAC name is (3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol.

Molecular Properties

Compound Name(3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol
PubChem CID167639033
Molecular FormulaC20H18I2O6
Molecular Weight608.17 g/mol
Exact Mass607.92
IUPAC Name(3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol
SMILESC=Cc1cc(O)c(I)c(O)c1.C=Cc1cc(OC(C)=O)c(I)c(OC(C)=O)c1
InChIInChI=1S/C12H11IO4.C8H7IO2/c1-4-9-5-10(16-7(2)14)12(13)11(6-9)17-8(3)15;1-2-5-3-6(10)8(9)7(11)4-5/h4-6H,1H2,2-3H3;2-4,10-11H,1H2
InChIKeyOWZHOJNFRNIWCL-UHFFFAOYSA-N
XLogP5.13
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.17
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
(3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate
CID 174350722
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
(4-ethenyl-2-ethoxy-6-iodophenyl) acetate
CID 164549667
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate
CID 163968494
[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate
CID 122603285
(3-ethenyl-5-propan-2-ylphenyl) acetate
CID 118269326
(4-hydroxy-2-iodo-5-methoxyphenyl) acetate
CID 163968493
(4-ethenyl-3-hydroxyphenyl) acetate
CID 130034523
(3-ethenyl-5-nitrophenyl) acetate
CID 118269548
[4-(chloromethyl)-2-ethenylphenyl] acetate
CID 66808261

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol?
The IUPAC name of (3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol (CID 167639033) is (3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol.
What is the SMILES notation for (3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol?
The canonical SMILES for (3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol is C=Cc1cc(O)c(I)c(O)c1.C=Cc1cc(OC(C)=O)c(I)c(OC(C)=O)c1.
What is the InChIKey of (3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol?
The InChIKey is OWZHOJNFRNIWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO4.C8H7IO2/c1-4-9-5-10(16-7(2)14)12(13)11(6-9)17-8(3)15;1-2-5-3-6(10)8(9)7(11)4-5/h4-6H,1H2,2-3H3;2-4,10-11H,1H2.
What are the key properties of (3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol?
(3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol has a molecular weight of 608.17 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol is sourced from PubChem (CID 167639033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).