[2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate

C19H19N3O4 — CID 70579106

IUPAC[2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)C(Oc1ccccc1)n1nc2cccc(C)c2n1
InChIInChI=1S/C19H19N3O4/c1-3-17(24)25-12-16(23)19(26-14-9-5-4-6-10-14)22-20-15-11-7-8-13(2)18(15)21-22/h3-11,16,19,23H,1,12H2,2H3
InChIKeyBPWKSYNUNHLMII-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.41
Rot. Bonds7

About [2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate

[2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate (PubChem CID 70579106) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is [2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate
PubChem CID70579106
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name[2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)C(Oc1ccccc1)n1nc2cccc(C)c2n1
InChIInChI=1S/C19H19N3O4/c1-3-17(24)25-12-16(23)19(26-14-9-5-4-6-10-14)22-20-15-11-7-8-13(2)18(15)21-22/h3-11,16,19,23H,1,12H2,2H3
InChIKeyBPWKSYNUNHLMII-UHFFFAOYSA-N
XLogP2.41
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate (CID 70579106) is [2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate is C=CC(=O)OCC(O)C(Oc1ccccc1)n1nc2cccc(C)c2n1.
What is the InChIKey of [2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate?
The InChIKey is BPWKSYNUNHLMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-3-17(24)25-12-16(23)19(26-14-9-5-4-6-10-14)22-20-15-11-7-8-13(2)18(15)21-22/h3-11,16,19,23H,1,12H2,2H3.
What are the key properties of [2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate?
[2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate has a molecular weight of 353.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(4-methylbenzotriazol-2-yl)-3-phenoxypropyl] prop-2-enoate is sourced from PubChem (CID 70579106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).