2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione

C30H32N4O3 — CID 18957558

IUPAC2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione
SMILESCC(c1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H32N4O3/c1-18(33-27(36)20-11-7-8-12-21(20)28(33)37)22-15-19(30(5,6)17-29(2,3)4)16-25(26(22)35)34-31-23-13-9-10-14-24(23)32-34/h7-16,18,35H,17H2,1-6H3
InChIKeyLVWCKMJOZDHESP-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.20
Rot. Bonds5

About 2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione

2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione (PubChem CID 18957558) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione
PubChem CID18957558
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione
SMILESCC(c1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H32N4O3/c1-18(33-27(36)20-11-7-8-12-21(20)28(33)37)22-15-19(30(5,6)17-29(2,3)4)16-25(26(22)35)34-31-23-13-9-10-14-24(23)32-34/h7-16,18,35H,17H2,1-6H3
InChIKeyLVWCKMJOZDHESP-UHFFFAOYSA-N
XLogP6.20
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione (CID 18957558) is 2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione is CC(c1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is LVWCKMJOZDHESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-18(33-27(36)20-11-7-8-12-21(20)28(33)37)22-15-19(30(5,6)17-29(2,3)4)16-25(26(22)35)34-31-23-13-9-10-14-24(23)32-34/h7-16,18,35H,17H2,1-6H3.
What are the key properties of 2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione?
2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 496.61 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 18957558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).