1,5-ditert-butyl-3-iodo-2-methoxybenzene

C15H23IO — CID 13068630

IUPAC1,5-ditert-butyl-3-iodo-2-methoxybenzene
SMILESCOc1c(I)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C15H23IO/c1-14(2,3)10-8-11(15(4,5)6)13(17-7)12(16)9-10/h8-9H,1-7H3
InChIKeyVIYSOOCBYKIPQE-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.89
Rot. Bonds1

About 1,5-ditert-butyl-3-iodo-2-methoxybenzene

1,5-ditert-butyl-3-iodo-2-methoxybenzene (PubChem CID 13068630) has the molecular formula C15H23IO and a molecular weight of 346.25 g/mol. Its IUPAC name is 1,5-ditert-butyl-3-iodo-2-methoxybenzene.

Molecular Properties

Compound Name1,5-ditert-butyl-3-iodo-2-methoxybenzene
PubChem CID13068630
Molecular FormulaC15H23IO
Molecular Weight346.25 g/mol
Exact Mass346.08
IUPAC Name1,5-ditert-butyl-3-iodo-2-methoxybenzene
SMILESCOc1c(I)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C15H23IO/c1-14(2,3)10-8-11(15(4,5)6)13(17-7)12(16)9-10/h8-9H,1-7H3
InChIKeyVIYSOOCBYKIPQE-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,5-ditert-butyl-3-iodo-2-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-3-iodo-2-methoxybenzene?
The IUPAC name of 1,5-ditert-butyl-3-iodo-2-methoxybenzene (CID 13068630) is 1,5-ditert-butyl-3-iodo-2-methoxybenzene.
What is the SMILES notation for 1,5-ditert-butyl-3-iodo-2-methoxybenzene?
The canonical SMILES for 1,5-ditert-butyl-3-iodo-2-methoxybenzene is COc1c(I)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1,5-ditert-butyl-3-iodo-2-methoxybenzene?
The InChIKey is VIYSOOCBYKIPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IO/c1-14(2,3)10-8-11(15(4,5)6)13(17-7)12(16)9-10/h8-9H,1-7H3.
What are the key properties of 1,5-ditert-butyl-3-iodo-2-methoxybenzene?
1,5-ditert-butyl-3-iodo-2-methoxybenzene has a molecular weight of 346.25 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-3-iodo-2-methoxybenzene is sourced from PubChem (CID 13068630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).