benzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate

C37H41N3O3 — CID 129106292

IUPACbenzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate
SMILESCCCCCCCC(C(=O)OCc1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C37H41N3O3/c1-4-5-6-7-14-21-30(36(42)43-26-27-17-10-8-11-18-27)28-24-31(37(2,3)29-19-12-9-13-20-29)35(41)34(25-28)40-38-32-22-15-16-23-33(32)39-40/h8-13,15-20,22-25,30,41H,4-7,14,21,26H2,1-3H3
InChIKeyVIOFYYRILKNSPI-UHFFFAOYSA-N
MW575.75 g/mol
LogP8.64
Rot. Bonds13

About benzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate

benzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate (PubChem CID 129106292) has the molecular formula C37H41N3O3 and a molecular weight of 575.75 g/mol. Its IUPAC name is benzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate.

Molecular Properties

Compound Namebenzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate
PubChem CID129106292
Molecular FormulaC37H41N3O3
Molecular Weight575.75 g/mol
Exact Mass575.31
IUPAC Namebenzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate
SMILESCCCCCCCC(C(=O)OCc1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C37H41N3O3/c1-4-5-6-7-14-21-30(36(42)43-26-27-17-10-8-11-18-27)28-24-31(37(2,3)29-19-12-9-13-20-29)35(41)34(25-28)40-38-32-22-15-16-23-33(32)39-40/h8-13,15-20,22-25,30,41H,4-7,14,21,26H2,1-3H3
InChIKeyVIOFYYRILKNSPI-UHFFFAOYSA-N
XLogP8.64
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate?
The IUPAC name of benzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate (CID 129106292) is benzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate.
What is the SMILES notation for benzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate?
The canonical SMILES for benzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate is CCCCCCCC(C(=O)OCc1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of benzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate?
The InChIKey is VIOFYYRILKNSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O3/c1-4-5-6-7-14-21-30(36(42)43-26-27-17-10-8-11-18-27)28-24-31(37(2,3)29-19-12-9-13-20-29)35(41)34(25-28)40-38-32-22-15-16-23-33(32)39-40/h8-13,15-20,22-25,30,41H,4-7,14,21,26H2,1-3H3.
What are the key properties of benzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate?
benzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate has a molecular weight of 575.75 g/mol, XLogP of 8.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]nonanoate is sourced from PubChem (CID 129106292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).