3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid

C27H36ClN3O3 — CID 146310811

IUPAC3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid
SMILESCCCCCCCCc1cc(CCC(=O)O)c(-n2nc3ccc(Cl)cc3n2)c(C(C)(C)C)c1O
InChIInChI=1S/C27H36ClN3O3/c1-5-6-7-8-9-10-11-19-16-18(12-15-23(32)33)25(24(26(19)34)27(2,3)4)31-29-21-14-13-20(28)17-22(21)30-31/h13-14,16-17,34H,5-12,15H2,1-4H3,(H,32,33)
InChIKeyJTYIFVJPTQDMOD-UHFFFAOYSA-N
MW486.06 g/mol
LogP7.00
Rot. Bonds11

About 3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid

3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid (PubChem CID 146310811) has the molecular formula C27H36ClN3O3 and a molecular weight of 486.06 g/mol. Its IUPAC name is 3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid
PubChem CID146310811
Molecular FormulaC27H36ClN3O3
Molecular Weight486.06 g/mol
Exact Mass485.24
IUPAC Name3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid
SMILESCCCCCCCCc1cc(CCC(=O)O)c(-n2nc3ccc(Cl)cc3n2)c(C(C)(C)C)c1O
InChIInChI=1S/C27H36ClN3O3/c1-5-6-7-8-9-10-11-19-16-18(12-15-23(32)33)25(24(26(19)34)27(2,3)4)31-29-21-14-13-20(28)17-22(21)30-31/h13-14,16-17,34H,5-12,15H2,1-4H3,(H,32,33)
InChIKeyJTYIFVJPTQDMOD-UHFFFAOYSA-N
XLogP7.00
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid
CID 150168161
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol
CID 87587889
3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
CID 87732350
octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
CID 141137554
3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid
CID 174424462
octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate
CID 175154426
4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane
CID 157381776
[2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate
CID 21290131
octan-2-yl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetate
CID 22610335
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate
CID 21026906
2,3-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol
CID 19611890
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,3,3-trimethylbutan-2-yl)phenyl]methyl]-4-(2,3,3-trimethylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-6-dodecyl-4-methylphenol;2-(benzotriazol-2-yl)-4-methylphenol;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol
CID 159135230

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid?
The IUPAC name of 3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid (CID 146310811) is 3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid?
The canonical SMILES for 3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid is CCCCCCCCc1cc(CCC(=O)O)c(-n2nc3ccc(Cl)cc3n2)c(C(C)(C)C)c1O.
What is the InChIKey of 3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid?
The InChIKey is JTYIFVJPTQDMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O3/c1-5-6-7-8-9-10-11-19-16-18(12-15-23(32)33)25(24(26(19)34)27(2,3)4)31-29-21-14-13-20(28)17-22(21)30-31/h13-14,16-17,34H,5-12,15H2,1-4H3,(H,32,33).
What are the key properties of 3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid?
3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid has a molecular weight of 486.06 g/mol, XLogP of 7.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid is sourced from PubChem (CID 146310811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).