octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate

C23H28ClN3O3 — CID 141137554

IUPACoctyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
SMILESCCCCCCCCOC(=O)CCc1ccc(O)cc1-n1nc2ccc(Cl)cc2n1
InChIInChI=1S/C23H28ClN3O3/c1-2-3-4-5-6-7-14-30-23(29)13-9-17-8-11-19(28)16-22(17)27-25-20-12-10-18(24)15-21(20)26-27/h8,10-12,15-16,28H,2-7,9,13-14H2,1H3
InChIKeyJTBIOAKSGOWWOS-UHFFFAOYSA-N
MW429.95 g/mol
LogP5.62
Rot. Bonds11

About octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate

octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate (PubChem CID 141137554) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Nameoctyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
PubChem CID141137554
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Nameoctyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
SMILESCCCCCCCCOC(=O)CCc1ccc(O)cc1-n1nc2ccc(Cl)cc2n1
InChIInChI=1S/C23H28ClN3O3/c1-2-3-4-5-6-7-14-30-23(29)13-9-17-8-11-19(28)16-22(17)27-25-20-12-10-18(24)15-21(20)26-27/h8,10-12,15-16,28H,2-7,9,13-14H2,1H3
InChIKeyJTBIOAKSGOWWOS-UHFFFAOYSA-N
XLogP5.62
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid
CID 150168161
10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate
CID 91728994
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
CID 151706336
[2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate
CID 21290131
5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708376
1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate
CID 91726151
4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
CID 91716065
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
CID 91712459
5-chloro-2-(2,5-diethylphenyl)benzotriazole
CID 57006014
3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 59915533

Frequently Asked Questions

What is the IUPAC name of octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate?
The IUPAC name of octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate (CID 141137554) is octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate.
What is the SMILES notation for octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate?
The canonical SMILES for octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate is CCCCCCCCOC(=O)CCc1ccc(O)cc1-n1nc2ccc(Cl)cc2n1.
What is the InChIKey of octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate?
The InChIKey is JTBIOAKSGOWWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-2-3-4-5-6-7-14-30-23(29)13-9-17-8-11-19(28)16-22(17)27-25-20-12-10-18(24)15-21(20)26-27/h8,10-12,15-16,28H,2-7,9,13-14H2,1H3.
What are the key properties of octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate?
octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate has a molecular weight of 429.95 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 141137554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).