(6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate

C17H17N3O6 — CID 50898983

IUPAC(6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1ccc2nnn(OC(=O)c3cc(OC)c(OC)c(OC)c3)c2c1
InChIInChI=1S/C17H17N3O6/c1-22-11-5-6-12-13(9-11)20(19-18-12)26-17(21)10-7-14(23-2)16(25-4)15(8-10)24-3/h5-9H,1-4H3
InChIKeyWIVLANQTOWNWDE-UHFFFAOYSA-N
MW359.34 g/mol
LogP1.73
Rot. Bonds6

About (6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate

(6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate (PubChem CID 50898983) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is (6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate
PubChem CID50898983
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name(6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1ccc2nnn(OC(=O)c3cc(OC)c(OC)c(OC)c3)c2c1
InChIInChI=1S/C17H17N3O6/c1-22-11-5-6-12-13(9-11)20(19-18-12)26-17(21)10-7-14(23-2)16(25-4)15(8-10)24-3/h5-9H,1-4H3
InChIKeyWIVLANQTOWNWDE-UHFFFAOYSA-N
XLogP1.73
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate 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

sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 23677049
Benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone
CID 743877
1H-Benzotriazol-1-yl 4-methoxybenzoate
CID 20655275
Benzotriazol-1-yl 3,4,5-trimethoxybenzoate
CID 50898980
(6-Methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate
CID 50898982
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(3-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 44295031
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(3,4,5-trimethoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 44295205
Benzotriazol-1-yl 3,5-dimethoxybenzoate
CID 50898981
(6-Methoxybenzotriazol-1-yl) benzoate
CID 51041598
(6-Methoxybenzotriazol-1-yl) 4-hydroxybenzoate
CID 51041599
(6-Methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate
CID 51041600
(6-Methoxybenzotriazol-1-yl) 4-methoxybenzoate
CID 52942523

Frequently Asked Questions

What is the IUPAC name of (6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate (CID 50898983) is (6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate is COc1ccc2nnn(OC(=O)c3cc(OC)c(OC)c(OC)c3)c2c1.
What is the InChIKey of (6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate?
The InChIKey is WIVLANQTOWNWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-22-11-5-6-12-13(9-11)20(19-18-12)26-17(21)10-7-14(23-2)16(25-4)15(8-10)24-3/h5-9H,1-4H3.
What are the key properties of (6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate?
(6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate has a molecular weight of 359.34 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 50898983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).