2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole

C21H27N3O — CID 91739821

IUPAC2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole
SMILESCOc1ccc(C(C)(C)CC(C)(C)C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C21H27N3O/c1-20(2,3)14-21(4,5)15-11-12-19(25-6)18(13-15)24-22-16-9-7-8-10-17(16)23-24/h7-13H,14H2,1-6H3
InChIKeyKKANHDGBQSFAIB-UHFFFAOYSA-N
MW337.47 g/mol
LogP5.14
Rot. Bonds4

About 2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole

2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole (PubChem CID 91739821) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole.

Molecular Properties

Compound Name2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole
PubChem CID91739821
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole
SMILESCOc1ccc(C(C)(C)CC(C)(C)C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C21H27N3O/c1-20(2,3)14-21(4,5)15-11-12-19(25-6)18(13-15)24-22-16-9-7-8-10-17(16)23-24/h7-13H,14H2,1-6H3
InChIKeyKKANHDGBQSFAIB-UHFFFAOYSA-N
XLogP5.14
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole?
The IUPAC name of 2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole (CID 91739821) is 2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole.
What is the SMILES notation for 2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole?
The canonical SMILES for 2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole is COc1ccc(C(C)(C)CC(C)(C)C)cc1-n1nc2ccccc2n1.
What is the InChIKey of 2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole?
The InChIKey is KKANHDGBQSFAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-20(2,3)14-21(4,5)15-11-12-19(25-6)18(13-15)24-22-16-9-7-8-10-17(16)23-24/h7-13H,14H2,1-6H3.
What are the key properties of 2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole?
2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole has a molecular weight of 337.47 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole is sourced from PubChem (CID 91739821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).