[3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate

C19H19N3O4 — CID 141331672

IUPAC[3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)Cc1ccc(-c2cccc3n[nH]nc23)c(O)c1
InChIInChI=1S/C19H19N3O4/c1-2-4-18(25)26-11-13(23)9-12-7-8-14(17(24)10-12)15-5-3-6-16-19(15)21-22-20-16/h2-8,10,13,23-24H,9,11H2,1H3,(H,20,21,22)
InChIKeyYTIUJZFXEMNQDP-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.35
Rot. Bonds6

About [3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate

[3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate (PubChem CID 141331672) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is [3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate.

Molecular Properties

Compound Name[3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate
PubChem CID141331672
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name[3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)Cc1ccc(-c2cccc3n[nH]nc23)c(O)c1
InChIInChI=1S/C19H19N3O4/c1-2-4-18(25)26-11-13(23)9-12-7-8-14(17(24)10-12)15-5-3-6-16-19(15)21-22-20-16/h2-8,10,13,23-24H,9,11H2,1H3,(H,20,21,22)
InChIKeyYTIUJZFXEMNQDP-UHFFFAOYSA-N
XLogP2.35
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate?
The IUPAC name of [3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate (CID 141331672) is [3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate.
What is the SMILES notation for [3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate?
The canonical SMILES for [3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate is CC=CC(=O)OCC(O)Cc1ccc(-c2cccc3n[nH]nc23)c(O)c1.
What is the InChIKey of [3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate?
The InChIKey is YTIUJZFXEMNQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-2-4-18(25)26-11-13(23)9-12-7-8-14(17(24)10-12)15-5-3-6-16-19(15)21-22-20-16/h2-8,10,13,23-24H,9,11H2,1H3,(H,20,21,22).
What are the key properties of [3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate?
[3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate has a molecular weight of 353.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate is sourced from PubChem (CID 141331672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).