octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate

C30H43N3O4 — CID 151076028

IUPACoctyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2nn(-c3ccc(OCCCCCCCC)c(OC)c3)nc2c1
InChIInChI=1S/C30H43N3O4/c1-4-6-8-10-12-14-20-36-28-19-17-25(23-29(28)35-3)33-31-26-18-16-24(22-27(26)32-33)30(34)37-21-15-13-11-9-7-5-2/h16-19,22-23H,4-15,20-21H2,1-3H3
InChIKeyMJCZUYBKQZPAON-UHFFFAOYSA-N
MW509.69 g/mol
LogP7.69
Rot. Bonds18

About octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate

octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate (PubChem CID 151076028) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate.

Molecular Properties

Compound Nameoctyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate
PubChem CID151076028
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Nameoctyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2nn(-c3ccc(OCCCCCCCC)c(OC)c3)nc2c1
InChIInChI=1S/C30H43N3O4/c1-4-6-8-10-12-14-20-36-28-19-17-25(23-29(28)35-3)33-31-26-18-16-24(22-27(26)32-33)30(34)37-21-15-13-11-9-7-5-2/h16-19,22-23H,4-15,20-21H2,1-3H3
InChIKeyMJCZUYBKQZPAON-UHFFFAOYSA-N
XLogP7.69
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
butyl 4-(5-aminobenzotriazol-2-yl)benzoate
CID 50879153
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
hexyl 3-amino-4-methoxybenzoate
CID 61310261
propan-2-yl 4-decoxy-3-methoxybenzoate
CID 170945925
propan-2-yl 3-methoxy-4-octadecoxybenzoate
CID 170945921
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318

Frequently Asked Questions

What is the IUPAC name of octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate?
The IUPAC name of octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate (CID 151076028) is octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate.
What is the SMILES notation for octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate?
The canonical SMILES for octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate is CCCCCCCCOC(=O)c1ccc2nn(-c3ccc(OCCCCCCCC)c(OC)c3)nc2c1.
What is the InChIKey of octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate?
The InChIKey is MJCZUYBKQZPAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-4-6-8-10-12-14-20-36-28-19-17-25(23-29(28)35-3)33-31-26-18-16-24(22-27(26)32-33)30(34)37-21-15-13-11-9-7-5-2/h16-19,22-23H,4-15,20-21H2,1-3H3.
What are the key properties of octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate?
octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate has a molecular weight of 509.69 g/mol, XLogP of 7.69, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate is sourced from PubChem (CID 151076028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).