1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one

C21H23N3O2 — CID 150410789

IUPAC1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc(C)c(O)c(C(C)(C)C)c1-n1nc2ccccc2n1
InChIInChI=1S/C21H23N3O2/c1-12(2)19(25)14-11-13(3)20(26)17(21(4,5)6)18(14)24-22-15-9-7-8-10-16(15)23-24/h7-11,26H,1H2,2-6H3
InChIKeyHFSUJFWTLQAWCE-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.49
Rot. Bonds3

About 1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one

1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one (PubChem CID 150410789) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one
PubChem CID150410789
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc(C)c(O)c(C(C)(C)C)c1-n1nc2ccccc2n1
InChIInChI=1S/C21H23N3O2/c1-12(2)19(25)14-11-13(3)20(26)17(21(4,5)6)18(14)24-22-15-9-7-8-10-16(15)23-24/h7-11,26H,1H2,2-6H3
InChIKeyHFSUJFWTLQAWCE-UHFFFAOYSA-N
XLogP4.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one (CID 150410789) is 1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cc(C)c(O)c(C(C)(C)C)c1-n1nc2ccccc2n1.
What is the InChIKey of 1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one?
The InChIKey is HFSUJFWTLQAWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-12(2)19(25)14-11-13(3)20(26)17(21(4,5)6)18(14)24-22-15-9-7-8-10-16(15)23-24/h7-11,26H,1H2,2-6H3.
What are the key properties of 1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one?
1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one has a molecular weight of 349.43 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzotriazol-2-yl)-3-tert-butyl-4-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 150410789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).