2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione

C22H16N4O3 — CID 23508622

IUPAC2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione
SMILESCc1cc(CN2C(=O)c3ccccc3C2=O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H16N4O3/c1-13-10-14(12-25-21(28)15-6-2-3-7-16(15)22(25)29)20(27)19(11-13)26-23-17-8-4-5-9-18(17)24-26/h2-11,27H,12H2,1H3
InChIKeyMRPAPSRRNXMGJW-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.23
Rot. Bonds3

About 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione

2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione (PubChem CID 23508622) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione
PubChem CID23508622
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione
SMILESCc1cc(CN2C(=O)c3ccccc3C2=O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H16N4O3/c1-13-10-14(12-25-21(28)15-6-2-3-7-16(15)22(25)29)20(27)19(11-13)26-23-17-8-4-5-9-18(17)24-26/h2-11,27H,12H2,1H3
InChIKeyMRPAPSRRNXMGJW-UHFFFAOYSA-N
XLogP3.23
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.23
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-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione (CID 23508622) is 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione is Cc1cc(CN2C(=O)c3ccccc3C2=O)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione?
The InChIKey is MRPAPSRRNXMGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c1-13-10-14(12-25-21(28)15-6-2-3-7-16(15)22(25)29)20(27)19(11-13)26-23-17-8-4-5-9-18(17)24-26/h2-11,27H,12H2,1H3.
What are the key properties of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione?
2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione has a molecular weight of 384.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 23508622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).