[3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate

C19H18ClN3O5 — CID 22964451

IUPAC[3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C19H18ClN3O5/c1-11(2)19(26)28-10-13(24)9-27-14-4-6-17(18(25)8-14)23-21-15-5-3-12(20)7-16(15)22-23/h3-8,13,24-25H,1,9-10H2,2H3
InChIKeyJTRRBLRYNHSAPL-UHFFFAOYSA-N
MW403.82 g/mol
LogP2.64
Rot. Bonds7

About [3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate

[3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 22964451) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is [3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID22964451
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name[3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C19H18ClN3O5/c1-11(2)19(26)28-10-13(24)9-27-14-4-6-17(18(25)8-14)23-21-15-5-3-12(20)7-16(15)22-23/h3-8,13,24-25H,1,9-10H2,2H3
InChIKeyJTRRBLRYNHSAPL-UHFFFAOYSA-N
XLogP2.64
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-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-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate (CID 22964451) is [3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1.
What is the InChIKey of [3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is JTRRBLRYNHSAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c1-11(2)19(26)28-10-13(24)9-27-14-4-6-17(18(25)8-14)23-21-15-5-3-12(20)7-16(15)22-23/h3-8,13,24-25H,1,9-10H2,2H3.
What are the key properties of [3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 403.82 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 22964451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).