1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene

C20H23IO — CID 59372480

IUPAC1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene
SMILESCOc1c(/C=C/c2ccc(C)cc2)cc(I)cc1C(C)(C)C
InChIInChI=1S/C20H23IO/c1-14-6-8-15(9-7-14)10-11-16-12-17(21)13-18(19(16)22-5)20(2,3)4/h6-13H,1-5H3/b11-10+
InChIKeyPDFGHGJDMOTQLU-ZHACJKMWSA-N
MW406.31 g/mol
LogP6.08
Rot. Bonds3

About 1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene

1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene (PubChem CID 59372480) has the molecular formula C20H23IO and a molecular weight of 406.31 g/mol. Its IUPAC name is 1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene
PubChem CID59372480
Molecular FormulaC20H23IO
Molecular Weight406.31 g/mol
Exact Mass406.08
IUPAC Name1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene
SMILESCOc1c(/C=C/c2ccc(C)cc2)cc(I)cc1C(C)(C)C
InChIInChI=1S/C20H23IO/c1-14-6-8-15(9-7-14)10-11-16-12-17(21)13-18(19(16)22-5)20(2,3)4/h6-13H,1-5H3/b11-10+
InChIKeyPDFGHGJDMOTQLU-ZHACJKMWSA-N
XLogP6.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene 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-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene?
The IUPAC name of 1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene (CID 59372480) is 1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene.
What is the SMILES notation for 1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene?
The canonical SMILES for 1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene is COc1c(/C=C/c2ccc(C)cc2)cc(I)cc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene?
The InChIKey is PDFGHGJDMOTQLU-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H23IO/c1-14-6-8-15(9-7-14)10-11-16-12-17(21)13-18(19(16)22-5)20(2,3)4/h6-13H,1-5H3/b11-10+.
What are the key properties of 1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene?
1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene has a molecular weight of 406.31 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene is sourced from PubChem (CID 59372480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).