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

C27H36ClN3O3 — CID 150168161

IUPAC3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid
SMILESCCCCCCCCc1c(-n2nc3ccc(Cl)cc3n2)cc(CCC(=O)O)c(O)c1C(C)(C)C
InChIInChI=1S/C27H36ClN3O3/c1-5-6-7-8-9-10-11-20-23(31-29-21-14-13-19(28)17-22(21)30-31)16-18(12-15-24(32)33)26(34)25(20)27(2,3)4/h13-14,16-17,34H,5-12,15H2,1-4H3,(H,32,33)
InChIKeyFIVRUYNGKNYIGY-UHFFFAOYSA-N
MW486.06 g/mol
LogP7.00
Rot. Bonds11

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

3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid (PubChem CID 150168161) has the molecular formula C27H36ClN3O3 and a molecular weight of 486.06 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid
PubChem CID150168161
Molecular FormulaC27H36ClN3O3
Molecular Weight486.06 g/mol
Exact Mass485.24
IUPAC Name3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid
SMILESCCCCCCCCc1c(-n2nc3ccc(Cl)cc3n2)cc(CCC(=O)O)c(O)c1C(C)(C)C
InChIInChI=1S/C27H36ClN3O3/c1-5-6-7-8-9-10-11-20-23(31-29-21-14-13-19(28)17-22(21)30-31)16-18(12-15-24(32)33)26(34)25(20)27(2,3)4/h13-14,16-17,34H,5-12,15H2,1-4H3,(H,32,33)
InChIKeyFIVRUYNGKNYIGY-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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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid?
The IUPAC name of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid (CID 150168161) is 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid?
The canonical SMILES for 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid is CCCCCCCCc1c(-n2nc3ccc(Cl)cc3n2)cc(CCC(=O)O)c(O)c1C(C)(C)C.
What is the InChIKey of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid?
The InChIKey is FIVRUYNGKNYIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O3/c1-5-6-7-8-9-10-11-20-23(31-29-21-14-13-19(28)17-22(21)30-31)16-18(12-15-24(32)33)26(34)25(20)27(2,3)4/h13-14,16-17,34H,5-12,15H2,1-4H3,(H,32,33).
What are the key properties of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid?
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-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-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid is sourced from PubChem (CID 150168161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).