(4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate

C13H15IO4 — CID 174348031

IUPAC(4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate
SMILESC=Cc1cc(I)c(OC(=O)OCCC)c(OC)c1
InChIInChI=1S/C13H15IO4/c1-4-6-17-13(15)18-12-10(14)7-9(5-2)8-11(12)16-3/h5,7-8H,2,4,6H2,1,3H3
InChIKeyQZWSVWJHMLPTAC-UHFFFAOYSA-N
MW362.16 g/mol
LogP3.87
Rot. Bonds5

About (4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate

(4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate (PubChem CID 174348031) has the molecular formula C13H15IO4 and a molecular weight of 362.16 g/mol. Its IUPAC name is (4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate.

Molecular Properties

Compound Name(4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate
PubChem CID174348031
Molecular FormulaC13H15IO4
Molecular Weight362.16 g/mol
Exact Mass362.00
IUPAC Name(4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate
SMILESC=Cc1cc(I)c(OC(=O)OCCC)c(OC)c1
InChIInChI=1S/C13H15IO4/c1-4-6-17-13(15)18-12-10(14)7-9(5-2)8-11(12)16-3/h5,7-8H,2,4,6H2,1,3H3
InChIKeyQZWSVWJHMLPTAC-UHFFFAOYSA-N
XLogP3.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate?
The IUPAC name of (4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate (CID 174348031) is (4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate.
What is the SMILES notation for (4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate?
The canonical SMILES for (4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate is C=Cc1cc(I)c(OC(=O)OCCC)c(OC)c1.
What is the InChIKey of (4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate?
The InChIKey is QZWSVWJHMLPTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4/c1-4-6-17-13(15)18-12-10(14)7-9(5-2)8-11(12)16-3/h5,7-8H,2,4,6H2,1,3H3.
What are the key properties of (4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate?
(4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate has a molecular weight of 362.16 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate is sourced from PubChem (CID 174348031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).