[2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate

C21H17N3O3 — CID 998115

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C21H17N3O3/c1-14-11-12-20(27-21(25)15-7-3-6-10-19(15)26-2)18(13-14)24-22-16-8-4-5-9-17(16)23-24/h3-13H,1-2H3
InChIKeyRLBWTYSIQSTIHK-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.96
Rot. Bonds4

About [2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate (PubChem CID 998115) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate
PubChem CID998115
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C21H17N3O3/c1-14-11-12-20(27-21(25)15-7-3-6-10-19(15)26-2)18(13-14)24-22-16-8-4-5-9-17(16)23-24/h3-13H,1-2H3
InChIKeyRLBWTYSIQSTIHK-UHFFFAOYSA-N
XLogP3.96
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate (CID 998115) is [2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate?
The InChIKey is RLBWTYSIQSTIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-14-11-12-20(27-21(25)15-7-3-6-10-19(15)26-2)18(13-14)24-22-16-8-4-5-9-17(16)23-24/h3-13H,1-2H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate has a molecular weight of 359.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] 2-methoxybenzoate is sourced from PubChem (CID 998115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).