3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole

C19H22I2O4 — CID 67836872

IUPAC3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole
SMILESCOc1ccc(I)c(OC)c1C(C)(C)C.Ic1cccc2c1OCO2
InChIInChI=1S/C12H17IO2.C7H5IO2/c1-12(2,3)10-9(14-4)7-6-8(13)11(10)15-5;8-5-2-1-3-6-7(5)10-4-9-6/h6-7H,1-5H3;1-3H,4H2
InChIKeyVDLDKDFVLCAVIU-UHFFFAOYSA-N
MW568.19 g/mol
LogP5.63
Rot. Bonds2

About 3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole

3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole (PubChem CID 67836872) has the molecular formula C19H22I2O4 and a molecular weight of 568.19 g/mol. Its IUPAC name is 3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole.

Molecular Properties

Compound Name3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole
PubChem CID67836872
Molecular FormulaC19H22I2O4
Molecular Weight568.19 g/mol
Exact Mass567.96
IUPAC Name3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole
SMILESCOc1ccc(I)c(OC)c1C(C)(C)C.Ic1cccc2c1OCO2
InChIInChI=1S/C12H17IO2.C7H5IO2/c1-12(2,3)10-9(14-4)7-6-8(13)11(10)15-5;8-5-2-1-3-6-7(5)10-4-9-6/h6-7H,1-5H3;1-3H,4H2
InChIKeyVDLDKDFVLCAVIU-UHFFFAOYSA-N
XLogP5.63
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.19
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole?
The IUPAC name of 3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole (CID 67836872) is 3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole.
What is the SMILES notation for 3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole?
The canonical SMILES for 3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole is COc1ccc(I)c(OC)c1C(C)(C)C.Ic1cccc2c1OCO2.
What is the InChIKey of 3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole?
The InChIKey is VDLDKDFVLCAVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IO2.C7H5IO2/c1-12(2,3)10-9(14-4)7-6-8(13)11(10)15-5;8-5-2-1-3-6-7(5)10-4-9-6/h6-7H,1-5H3;1-3H,4H2.
What are the key properties of 3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole?
3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole has a molecular weight of 568.19 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole is sourced from PubChem (CID 67836872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).