2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole

C20H22ClN3O — CID 89044965

IUPAC2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole
SMILESC=C(C)c1cc(C(C)(C)C)cc(-n2nc3ccc(Cl)cc3n2)c1OC
InChIInChI=1S/C20H22ClN3O/c1-12(2)15-9-13(20(3,4)5)10-18(19(15)25-6)24-22-16-8-7-14(21)11-17(16)23-24/h7-11H,1H2,2-6H3
InChIKeyFHWWFSOPRDZWHC-UHFFFAOYSA-N
MW355.87 g/mol
LogP5.41
Rot. Bonds3

About 2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole

2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole (PubChem CID 89044965) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole
PubChem CID89044965
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole
SMILESC=C(C)c1cc(C(C)(C)C)cc(-n2nc3ccc(Cl)cc3n2)c1OC
InChIInChI=1S/C20H22ClN3O/c1-12(2)15-9-13(20(3,4)5)10-18(19(15)25-6)24-22-16-8-7-14(21)11-17(16)23-24/h7-11H,1H2,2-6H3
InChIKeyFHWWFSOPRDZWHC-UHFFFAOYSA-N
XLogP5.41
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole?
The IUPAC name of 2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole (CID 89044965) is 2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole.
What is the SMILES notation for 2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole?
The canonical SMILES for 2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole is C=C(C)c1cc(C(C)(C)C)cc(-n2nc3ccc(Cl)cc3n2)c1OC.
What is the InChIKey of 2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole?
The InChIKey is FHWWFSOPRDZWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-12(2)15-9-13(20(3,4)5)10-18(19(15)25-6)24-22-16-8-7-14(21)11-17(16)23-24/h7-11H,1H2,2-6H3.
What are the key properties of 2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole?
2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole has a molecular weight of 355.87 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole is sourced from PubChem (CID 89044965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).