(6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate

C16H15N3O5 — CID 50898982

IUPAC(6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)On2nnc3ccc(OC)cc32)c1
InChIInChI=1S/C16H15N3O5/c1-21-11-4-5-14-15(9-11)19(18-17-14)24-16(20)10-6-12(22-2)8-13(7-10)23-3/h4-9H,1-3H3
InChIKeyKQUJLSQEOAMCOG-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.73
Rot. Bonds5

About (6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate

(6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate (PubChem CID 50898982) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is (6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name(6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate
PubChem CID50898982
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name(6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)On2nnc3ccc(OC)cc32)c1
InChIInChI=1S/C16H15N3O5/c1-21-11-4-5-14-15(9-11)19(18-17-14)24-16(20)10-6-12(22-2)8-13(7-10)23-3/h4-9H,1-3H3
InChIKeyKQUJLSQEOAMCOG-UHFFFAOYSA-N
XLogP1.73
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
Benzotriazol-1-yl 3,5-dimethoxybenzoate
CID 50898981
(6-Methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate
CID 50898983
Benzotriazol-1-yl 3,5-dihydroxybenzoate
CID 51041597
(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
(6-Methoxybenzotriazol-1-yl) 3,4,5-trihydroxybenzoate
CID 136032588
3-(Benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate
CID 127035075
Benzotriazol-1-yl 3,4-dimethoxybenzoate
CID 139062591

Frequently Asked Questions

What is the IUPAC name of (6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate?
The IUPAC name of (6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate (CID 50898982) is (6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate.
What is the SMILES notation for (6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate?
The canonical SMILES for (6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)On2nnc3ccc(OC)cc32)c1.
What is the InChIKey of (6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate?
The InChIKey is KQUJLSQEOAMCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-21-11-4-5-14-15(9-11)19(18-17-14)24-16(20)10-6-12(22-2)8-13(7-10)23-3/h4-9H,1-3H3.
What are the key properties of (6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate?
(6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate has a molecular weight of 329.31 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate is sourced from PubChem (CID 50898982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).