[2-(benzotriazol-2-yl)-4-methylphenyl] 9H-xanthene-9-carboxylate

C27H19N3O3 — CID 1098944

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 9H-xanthene-9-carboxylate
SMILESCc1ccc(OC(=O)C2c3ccccc3Oc3ccccc32)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C27H19N3O3/c1-17-14-15-25(22(16-17)30-28-20-10-4-5-11-21(20)29-30)33-27(31)26-18-8-2-6-12-23(18)32-24-13-7-3-9-19(24)26/h2-16,26H,1H3
InChIKeyNSNUBKZLOSOJCV-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.57
Rot. Bonds3

About [2-(benzotriazol-2-yl)-4-methylphenyl] 9H-xanthene-9-carboxylate

[2-(benzotriazol-2-yl)-4-methylphenyl] 9H-xanthene-9-carboxylate (PubChem CID 1098944) has the molecular formula C27H19N3O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 9H-xanthene-9-carboxylate
PubChem CID1098944
Molecular FormulaC27H19N3O3
Molecular Weight433.47 g/mol
Exact Mass433.14
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 9H-xanthene-9-carboxylate
SMILESCc1ccc(OC(=O)C2c3ccccc3Oc3ccccc32)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C27H19N3O3/c1-17-14-15-25(22(16-17)30-28-20-10-4-5-11-21(20)29-30)33-27(31)26-18-8-2-6-12-23(18)32-24-13-7-3-9-19(24)26/h2-16,26H,1H3
InChIKeyNSNUBKZLOSOJCV-UHFFFAOYSA-N
XLogP5.57
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.57
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] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 9H-xanthene-9-carboxylate (CID 1098944) is [2-(benzotriazol-2-yl)-4-methylphenyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 9H-xanthene-9-carboxylate is Cc1ccc(OC(=O)C2c3ccccc3Oc3ccccc32)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 9H-xanthene-9-carboxylate?
The InChIKey is NSNUBKZLOSOJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O3/c1-17-14-15-25(22(16-17)30-28-20-10-4-5-11-21(20)29-30)33-27(31)26-18-8-2-6-12-23(18)32-24-13-7-3-9-19(24)26/h2-16,26H,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 9H-xanthene-9-carboxylate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 9H-xanthene-9-carboxylate has a molecular weight of 433.47 g/mol, XLogP of 5.57, 3 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] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 1098944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).