[5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate

C19H18FN3O3 — CID 89072443

IUPAC[5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(CC)cc(-n2nc3ccc(F)cc3n2)c1O
InChIInChI=1S/C19H18FN3O3/c1-4-12-7-13(10-26-19(25)11(2)3)18(24)17(8-12)23-21-15-6-5-14(20)9-16(15)22-23/h5-9,24H,2,4,10H2,1,3H3
InChIKeyDGJHVFXDEVIPIN-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.45
Rot. Bonds5

About [5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate

[5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate (PubChem CID 89072443) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is [5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate
PubChem CID89072443
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name[5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(CC)cc(-n2nc3ccc(F)cc3n2)c1O
InChIInChI=1S/C19H18FN3O3/c1-4-12-7-13(10-26-19(25)11(2)3)18(24)17(8-12)23-21-15-6-5-14(20)9-16(15)22-23/h5-9,24H,2,4,10H2,1,3H3
InChIKeyDGJHVFXDEVIPIN-UHFFFAOYSA-N
XLogP3.45
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
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 [5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate (CID 89072443) is [5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(CC)cc(-n2nc3ccc(F)cc3n2)c1O.
What is the InChIKey of [5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate?
The InChIKey is DGJHVFXDEVIPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3/c1-4-12-7-13(10-26-19(25)11(2)3)18(24)17(8-12)23-21-15-6-5-14(20)9-16(15)22-23/h5-9,24H,2,4,10H2,1,3H3.
What are the key properties of [5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate?
[5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate has a molecular weight of 355.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 89072443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).