[2-(benzotriazol-2-yl)-4-methylphenyl] furan-2-carboxylate

C18H13N3O3 — CID 565191

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] furan-2-carboxylate
SMILESCc1ccc(OC(=O)c2ccco2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C18H13N3O3/c1-12-8-9-16(24-18(22)17-7-4-10-23-17)15(11-12)21-19-13-5-2-3-6-14(13)20-21/h2-11H,1H3
InChIKeyMULPXTXVBRGCQG-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.54
Rot. Bonds3

About [2-(benzotriazol-2-yl)-4-methylphenyl] furan-2-carboxylate

[2-(benzotriazol-2-yl)-4-methylphenyl] furan-2-carboxylate (PubChem CID 565191) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] furan-2-carboxylate
PubChem CID565191
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] furan-2-carboxylate
SMILESCc1ccc(OC(=O)c2ccco2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C18H13N3O3/c1-12-8-9-16(24-18(22)17-7-4-10-23-17)15(11-12)21-19-13-5-2-3-6-14(13)20-21/h2-11H,1H3
InChIKeyMULPXTXVBRGCQG-UHFFFAOYSA-N
XLogP3.54
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.54
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] furan-2-carboxylate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] furan-2-carboxylate (CID 565191) is [2-(benzotriazol-2-yl)-4-methylphenyl] furan-2-carboxylate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] furan-2-carboxylate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] furan-2-carboxylate is Cc1ccc(OC(=O)c2ccco2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] furan-2-carboxylate?
The InChIKey is MULPXTXVBRGCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-12-8-9-16(24-18(22)17-7-4-10-23-17)15(11-12)21-19-13-5-2-3-6-14(13)20-21/h2-11H,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] furan-2-carboxylate?
[2-(benzotriazol-2-yl)-4-methylphenyl] furan-2-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 3.54, 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] furan-2-carboxylate is sourced from PubChem (CID 565191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).