octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate

C25H32ClN3O3 — CID 175154426

IUPACoctyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate
SMILESCCCCCCCCOC(=O)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H32ClN3O3/c1-5-6-7-8-9-10-13-32-24(31)17-14-19(25(2,3)4)23(30)22(15-17)29-27-20-12-11-18(26)16-21(20)28-29/h11-12,14-16,30H,5-10,13H2,1-4H3
InChIKeyRRKFWMVHHFAPDK-UHFFFAOYSA-N
MW458.00 g/mol
LogP6.59
Rot. Bonds9

About octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate

octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate (PubChem CID 175154426) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate.

Molecular Properties

Compound Nameoctyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate
PubChem CID175154426
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Nameoctyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate
SMILESCCCCCCCCOC(=O)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H32ClN3O3/c1-5-6-7-8-9-10-13-32-24(31)17-14-19(25(2,3)4)23(30)22(15-17)29-27-20-12-11-18(26)16-21(20)28-29/h11-12,14-16,30H,5-10,13H2,1-4H3
InChIKeyRRKFWMVHHFAPDK-UHFFFAOYSA-N
XLogP6.59
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.00
LogP ≤ 56.59
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

2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-octoxyphenyl)phenol
CID 151722818
octan-2-yl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetate
CID 22610335
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate
CID 175423116
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane
CID 157381776
2-ethylhexyl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetate
CID 134227279
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
methyl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
CID 130449214
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol
CID 172773941
octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
CID 141137554

Frequently Asked Questions

What is the IUPAC name of octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate?
The IUPAC name of octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate (CID 175154426) is octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate.
What is the SMILES notation for octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate?
The canonical SMILES for octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate is CCCCCCCCOC(=O)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate?
The InChIKey is RRKFWMVHHFAPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-5-6-7-8-9-10-13-32-24(31)17-14-19(25(2,3)4)23(30)22(15-17)29-27-20-12-11-18(26)16-21(20)28-29/h11-12,14-16,30H,5-10,13H2,1-4H3.
What are the key properties of octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate?
octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate has a molecular weight of 458.00 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate is sourced from PubChem (CID 175154426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).