3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate

C26H26N4O5 — CID 166665038

IUPAC3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate
SMILESCCN(Cc1cc(C)cc(-n2nc3ccccc3n2)c1O)OC(=O)c1cccc(C(=O)OC)c1C
InChIInChI=1S/C26H26N4O5/c1-5-29(35-26(33)20-10-8-9-19(17(20)3)25(32)34-4)15-18-13-16(2)14-23(24(18)31)30-27-21-11-6-7-12-22(21)28-30/h6-14,31H,5,15H2,1-4H3
InChIKeySHOXPPHYXWIQPS-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.12
Rot. Bonds7

About 3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate

3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate (PubChem CID 166665038) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate
PubChem CID166665038
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate
SMILESCCN(Cc1cc(C)cc(-n2nc3ccccc3n2)c1O)OC(=O)c1cccc(C(=O)OC)c1C
InChIInChI=1S/C26H26N4O5/c1-5-29(35-26(33)20-10-8-9-19(17(20)3)25(32)34-4)15-18-13-16(2)14-23(24(18)31)30-27-21-11-6-7-12-22(21)28-30/h6-14,31H,5,15H2,1-4H3
InChIKeySHOXPPHYXWIQPS-UHFFFAOYSA-N
XLogP4.12
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate (CID 166665038) is 3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate is CCN(Cc1cc(C)cc(-n2nc3ccccc3n2)c1O)OC(=O)c1cccc(C(=O)OC)c1C.
What is the InChIKey of 3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate?
The InChIKey is SHOXPPHYXWIQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-5-29(35-26(33)20-10-8-9-19(17(20)3)25(32)34-4)15-18-13-16(2)14-23(24(18)31)30-27-21-11-6-7-12-22(21)28-30/h6-14,31H,5,15H2,1-4H3.
What are the key properties of 3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate?
3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate has a molecular weight of 474.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 166665038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).