[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate

C18H16FN3O3 — CID 66907029

IUPAC[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(C)cc(-n2nc3ccc(F)cc3n2)c1O
InChIInChI=1S/C18H16FN3O3/c1-10(2)18(24)25-9-12-6-11(3)7-16(17(12)23)22-20-14-5-4-13(19)8-15(14)21-22/h4-8,23H,1,9H2,2-3H3
InChIKeyJUNNQVKAVAEODR-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.19
Rot. Bonds4

About [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate

[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate (PubChem CID 66907029) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate
PubChem CID66907029
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(C)cc(-n2nc3ccc(F)cc3n2)c1O
InChIInChI=1S/C18H16FN3O3/c1-10(2)18(24)25-9-12-6-11(3)7-16(17(12)23)22-20-14-5-4-13(19)8-15(14)21-22/h4-8,23H,1,9H2,2-3H3
InChIKeyJUNNQVKAVAEODR-UHFFFAOYSA-N
XLogP3.19
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 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-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate (CID 66907029) is [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(C)cc(-n2nc3ccc(F)cc3n2)c1O.
What is the InChIKey of [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate?
The InChIKey is JUNNQVKAVAEODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-10(2)18(24)25-9-12-6-11(3)7-16(17(12)23)22-20-14-5-4-13(19)8-15(14)21-22/h4-8,23H,1,9H2,2-3H3.
What are the key properties of [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate?
[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate has a molecular weight of 341.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 66907029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).