[3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate

C18H16ClN3O3 — CID 152630083

IUPAC[3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate
SMILESCC=CC(=O)Oc1ccc(CCO)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C18H16ClN3O3/c1-2-3-18(24)25-14-6-4-12(8-9-23)17(11-14)22-20-15-7-5-13(19)10-16(15)21-22/h2-7,10-11,23H,8-9H2,1H3
InChIKeyZDIOHGQFLVKBEM-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.09
Rot. Bonds5

About [3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate

[3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate (PubChem CID 152630083) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is [3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate.

Molecular Properties

Compound Name[3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate
PubChem CID152630083
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name[3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate
SMILESCC=CC(=O)Oc1ccc(CCO)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C18H16ClN3O3/c1-2-3-18(24)25-14-6-4-12(8-9-23)17(11-14)22-20-15-7-5-13(19)10-16(15)21-22/h2-7,10-11,23H,8-9H2,1H3
InChIKeyZDIOHGQFLVKBEM-UHFFFAOYSA-N
XLogP3.09
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate?
The IUPAC name of [3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate (CID 152630083) is [3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate.
What is the SMILES notation for [3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate?
The canonical SMILES for [3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate is CC=CC(=O)Oc1ccc(CCO)c(-n2nc3ccc(Cl)cc3n2)c1.
What is the InChIKey of [3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate?
The InChIKey is ZDIOHGQFLVKBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-2-3-18(24)25-14-6-4-12(8-9-23)17(11-14)22-20-15-7-5-13(19)10-16(15)21-22/h2-7,10-11,23H,8-9H2,1H3.
What are the key properties of [3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate?
[3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate has a molecular weight of 357.80 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chlorobenzotriazol-2-yl)-4-(2-hydroxyethyl)phenyl] but-2-enoate is sourced from PubChem (CID 152630083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).