1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione

C21H23N3O3 — CID 163901853

IUPAC1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione
SMILESCCC(=O)C(=O)c1ccc2nn(-c3cc(C(C)(C)CC)ccc3O)nc2c1
InChIInChI=1S/C21H23N3O3/c1-5-18(25)20(27)13-7-9-15-16(11-13)23-24(22-15)17-12-14(8-10-19(17)26)21(3,4)6-2/h7-12,26H,5-6H2,1-4H3
InChIKeyQKNOABISRXGOBV-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.98
Rot. Bonds6

About 1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione

1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione (PubChem CID 163901853) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione.

Molecular Properties

Compound Name1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione
PubChem CID163901853
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione
SMILESCCC(=O)C(=O)c1ccc2nn(-c3cc(C(C)(C)CC)ccc3O)nc2c1
InChIInChI=1S/C21H23N3O3/c1-5-18(25)20(27)13-7-9-15-16(11-13)23-24(22-15)17-12-14(8-10-19(17)26)21(3,4)6-2/h7-12,26H,5-6H2,1-4H3
InChIKeyQKNOABISRXGOBV-UHFFFAOYSA-N
XLogP3.98
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-carboxy-2-hydroxyphenyl)benzotriazole-5-carboxylic acid
CID 19982504
2-(5-tert-butyl-2-hydroxyphenyl)-N,N-di(propan-2-yl)benzotriazole-5-carboxamide
CID 59243739
4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol
CID 3014188
butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate
CID 14298379
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4-methylphenol
CID 157340396
3-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-methylbutan-2-one
CID 155928241
bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
CID 87129662
3-(4-ethylbenzotriazol-2-yl)-4-hydroxybenzoic acid
CID 175126102
2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 25033003
1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 139814813
2-ethyl-4-(2-methylbutan-2-yl)phenol
CID 13132257
3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid
CID 139839177

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione?
The IUPAC name of 1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione (CID 163901853) is 1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione.
What is the SMILES notation for 1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione?
The canonical SMILES for 1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione is CCC(=O)C(=O)c1ccc2nn(-c3cc(C(C)(C)CC)ccc3O)nc2c1.
What is the InChIKey of 1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione?
The InChIKey is QKNOABISRXGOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-5-18(25)20(27)13-7-9-15-16(11-13)23-24(22-15)17-12-14(8-10-19(17)26)21(3,4)6-2/h7-12,26H,5-6H2,1-4H3.
What are the key properties of 1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione?
1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione has a molecular weight of 365.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione is sourced from PubChem (CID 163901853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).