3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate

C19H19N3O5 — CID 67847766

IUPAC3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate
SMILESCC=C(O)C(=O)OCCCOc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C19H19N3O5/c1-2-17(23)19(25)27-11-5-10-26-13-8-9-18(24)16(12-13)22-20-14-6-3-4-7-15(14)21-22/h2-4,6-9,12,23-24H,5,10-11H2,1H3
InChIKeyUTYMZIYZZBUWBG-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.90
Rot. Bonds7

About 3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate

3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate (PubChem CID 67847766) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate.

Molecular Properties

Compound Name3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate
PubChem CID67847766
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate
SMILESCC=C(O)C(=O)OCCCOc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C19H19N3O5/c1-2-17(23)19(25)27-11-5-10-26-13-8-9-18(24)16(12-13)22-20-14-6-3-4-7-15(14)21-22/h2-4,6-9,12,23-24H,5,10-11H2,1H3
InChIKeyUTYMZIYZZBUWBG-UHFFFAOYSA-N
XLogP2.90
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate?
The IUPAC name of 3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate (CID 67847766) is 3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate.
What is the SMILES notation for 3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate?
The canonical SMILES for 3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate is CC=C(O)C(=O)OCCCOc1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate?
The InChIKey is UTYMZIYZZBUWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-2-17(23)19(25)27-11-5-10-26-13-8-9-18(24)16(12-13)22-20-14-6-3-4-7-15(14)21-22/h2-4,6-9,12,23-24H,5,10-11H2,1H3.
What are the key properties of 3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate?
3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate has a molecular weight of 369.38 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate is sourced from PubChem (CID 67847766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).