butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate

C26H35N3O3 — CID 14298379

IUPACbutyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate
SMILESCCCCOC(=O)c1ccc2nn(-c3cc(C(C)(C)CC)cc(CCCC)c3O)nc2c1
InChIInChI=1S/C26H35N3O3/c1-6-9-11-18-15-20(26(4,5)8-3)17-23(24(18)30)29-27-21-13-12-19(16-22(21)28-29)25(31)32-14-10-7-2/h12-13,15-17,30H,6-11,14H2,1-5H3
InChIKeyZYHKHEGTDPOTQN-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.11
Rot. Bonds10

About butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate

butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate (PubChem CID 14298379) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate.

Molecular Properties

Compound Namebutyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate
PubChem CID14298379
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Namebutyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate
SMILESCCCCOC(=O)c1ccc2nn(-c3cc(C(C)(C)CC)cc(CCCC)c3O)nc2c1
InChIInChI=1S/C26H35N3O3/c1-6-9-11-18-15-20(26(4,5)8-3)17-23(24(18)30)29-27-21-13-12-19(16-22(21)28-29)25(31)32-14-10-7-2/h12-13,15-17,30H,6-11,14H2,1-5H3
InChIKeyZYHKHEGTDPOTQN-UHFFFAOYSA-N
XLogP6.11
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate
CID 21026906
octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate
CID 175154426
2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 22507652
butyl 4-(5-aminobenzotriazol-2-yl)benzoate
CID 50879153
1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione
CID 163901853
2-(benzotriazol-2-yl)-4,6-dibutylphenol
CID 12837390
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
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873
octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate
CID 151076028
1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 139814813
butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate
CID 50879143

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate?
The IUPAC name of butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate (CID 14298379) is butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate.
What is the SMILES notation for butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate?
The canonical SMILES for butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate is CCCCOC(=O)c1ccc2nn(-c3cc(C(C)(C)CC)cc(CCCC)c3O)nc2c1.
What is the InChIKey of butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate?
The InChIKey is ZYHKHEGTDPOTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-6-9-11-18-15-20(26(4,5)8-3)17-23(24(18)30)29-27-21-13-12-19(16-22(21)28-29)25(31)32-14-10-7-2/h12-13,15-17,30H,6-11,14H2,1-5H3.
What are the key properties of butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate?
butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate has a molecular weight of 437.58 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate is sourced from PubChem (CID 14298379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).