[4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate

C17H15N3O3 — CID 69047253

IUPAC[4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate
SMILESCC=C(O)C(=O)Oc1ccc(-n2nc3ccccc3n2)cc1C
InChIInChI=1S/C17H15N3O3/c1-3-15(21)17(22)23-16-9-8-12(10-11(16)2)20-18-13-6-4-5-7-14(13)19-20/h3-10,21H,1-2H3
InChIKeyVTUUJMQQSPWSTE-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.10
Rot. Bonds3

About [4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate

[4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate (PubChem CID 69047253) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is [4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate.

Molecular Properties

Compound Name[4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate
PubChem CID69047253
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name[4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate
SMILESCC=C(O)C(=O)Oc1ccc(-n2nc3ccccc3n2)cc1C
InChIInChI=1S/C17H15N3O3/c1-3-15(21)17(22)23-16-9-8-12(10-11(16)2)20-18-13-6-4-5-7-14(13)19-20/h3-10,21H,1-2H3
InChIKeyVTUUJMQQSPWSTE-UHFFFAOYSA-N
XLogP3.10
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate?
The IUPAC name of [4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate (CID 69047253) is [4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate.
What is the SMILES notation for [4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate?
The canonical SMILES for [4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate is CC=C(O)C(=O)Oc1ccc(-n2nc3ccccc3n2)cc1C.
What is the InChIKey of [4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate?
The InChIKey is VTUUJMQQSPWSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-3-15(21)17(22)23-16-9-8-12(10-11(16)2)20-18-13-6-4-5-7-14(13)19-20/h3-10,21H,1-2H3.
What are the key properties of [4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate?
[4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate has a molecular weight of 309.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-2-yl)-2-methylphenyl] 2-hydroxybut-2-enoate is sourced from PubChem (CID 69047253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).