(6-methoxybenzotriazol-1-yl) 4-methoxybenzoate

C15H13N3O4 — CID 52942523

IUPAC(6-methoxybenzotriazol-1-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)On2nnc3ccc(OC)cc32)cc1
InChIInChI=1S/C15H13N3O4/c1-20-11-5-3-10(4-6-11)15(19)22-18-14-9-12(21-2)7-8-13(14)16-17-18/h3-9H,1-2H3
InChIKeyRJVBRUPOLAZCPN-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.72
Rot. Bonds4

About (6-methoxybenzotriazol-1-yl) 4-methoxybenzoate

(6-methoxybenzotriazol-1-yl) 4-methoxybenzoate (PubChem CID 52942523) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is (6-methoxybenzotriazol-1-yl) 4-methoxybenzoate.

Molecular Properties

Compound Name(6-methoxybenzotriazol-1-yl) 4-methoxybenzoate
PubChem CID52942523
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name(6-methoxybenzotriazol-1-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)On2nnc3ccc(OC)cc32)cc1
InChIInChI=1S/C15H13N3O4/c1-20-11-5-3-10(4-6-11)15(19)22-18-14-9-12(21-2)7-8-13(14)16-17-18/h3-9H,1-2H3
InChIKeyRJVBRUPOLAZCPN-UHFFFAOYSA-N
XLogP1.72
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
Benzotriazol-1-yl 3,5-dimethoxybenzoate
CID 50898981
(6-Methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate
CID 50898983
(6-Methoxybenzotriazol-1-yl) benzoate
CID 51041598
(6-Methoxybenzotriazol-1-yl) 4-hydroxybenzoate
CID 51041599
(6-Methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate
CID 51041600
Benzotriazol-1-yl 4-hydroxybenzoate
CID 52945620
(6-Methoxybenzotriazol-1-yl) 3,4,5-trihydroxybenzoate
CID 136032588
Benzotriazol-1-yl 3,4-dimethoxybenzoate
CID 139062591
2,1,3-Benzothiadiazol-5-yl 2-fluorobenzoate
CID 3096033

Frequently Asked Questions

What is the IUPAC name of (6-methoxybenzotriazol-1-yl) 4-methoxybenzoate?
The IUPAC name of (6-methoxybenzotriazol-1-yl) 4-methoxybenzoate (CID 52942523) is (6-methoxybenzotriazol-1-yl) 4-methoxybenzoate.
What is the SMILES notation for (6-methoxybenzotriazol-1-yl) 4-methoxybenzoate?
The canonical SMILES for (6-methoxybenzotriazol-1-yl) 4-methoxybenzoate is COc1ccc(C(=O)On2nnc3ccc(OC)cc32)cc1.
What is the InChIKey of (6-methoxybenzotriazol-1-yl) 4-methoxybenzoate?
The InChIKey is RJVBRUPOLAZCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-20-11-5-3-10(4-6-11)15(19)22-18-14-9-12(21-2)7-8-13(14)16-17-18/h3-9H,1-2H3.
What are the key properties of (6-methoxybenzotriazol-1-yl) 4-methoxybenzoate?
(6-methoxybenzotriazol-1-yl) 4-methoxybenzoate has a molecular weight of 299.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxybenzotriazol-1-yl) 4-methoxybenzoate is sourced from PubChem (CID 52942523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).