2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene

C16H23ClO2 — CID 134896963

IUPAC2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene
SMILESCOc1ccc(OC/C=C(\C)CCl)cc1C(C)(C)C
InChIInChI=1S/C16H23ClO2/c1-12(11-17)8-9-19-13-6-7-15(18-5)14(10-13)16(2,3)4/h6-8,10H,9,11H2,1-5H3/b12-8+
InChIKeyWREFOMYKIMHJHK-XYOKQWHBSA-N
MW282.81 g/mol
LogP4.56
Rot. Bonds5

About 2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene

2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene (PubChem CID 134896963) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene.

Molecular Properties

Compound Name2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene
PubChem CID134896963
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene
SMILESCOc1ccc(OC/C=C(\C)CCl)cc1C(C)(C)C
InChIInChI=1S/C16H23ClO2/c1-12(11-17)8-9-19-13-6-7-15(18-5)14(10-13)16(2,3)4/h6-8,10H,9,11H2,1-5H3/b12-8+
InChIKeyWREFOMYKIMHJHK-XYOKQWHBSA-N
XLogP4.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-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 2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene?
The IUPAC name of 2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene (CID 134896963) is 2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene.
What is the SMILES notation for 2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene?
The canonical SMILES for 2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene is COc1ccc(OC/C=C(\C)CCl)cc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene?
The InChIKey is WREFOMYKIMHJHK-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-12(11-17)8-9-19-13-6-7-15(18-5)14(10-13)16(2,3)4/h6-8,10H,9,11H2,1-5H3/b12-8+.
What are the key properties of 2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene?
2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene has a molecular weight of 282.81 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(E)-4-chloro-3-methylbut-2-enoxy]-1-methoxybenzene is sourced from PubChem (CID 134896963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).