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

C18H16FN3O4 — CID 59317400

IUPAC[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(OC)cc(-n2nc3ccc(F)cc3n2)c1O
InChIInChI=1S/C18H16FN3O4/c1-10(2)18(24)26-9-11-6-13(25-3)8-16(17(11)23)22-20-14-5-4-12(19)7-15(14)21-22/h4-8,23H,1,9H2,2-3H3
InChIKeyOYBKYRLDXVLYAQ-UHFFFAOYSA-N
MW357.34 g/mol
LogP2.89
Rot. Bonds5

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

[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]methyl 2-methylprop-2-enoate (PubChem CID 59317400) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]methyl 2-methylprop-2-enoate
PubChem CID59317400
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(OC)cc(-n2nc3ccc(F)cc3n2)c1O
InChIInChI=1S/C18H16FN3O4/c1-10(2)18(24)26-9-11-6-13(25-3)8-16(17(11)23)22-20-14-5-4-12(19)7-15(14)21-22/h4-8,23H,1,9H2,2-3H3
InChIKeyOYBKYRLDXVLYAQ-UHFFFAOYSA-N
XLogP2.89
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Propenoic acid, 2-methyl-, 2-[3-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl ester
CID 726893
2-Propenoic acid, 2-methyl-, 3-[3-(5-chloro-2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxyphen
CID 18680650
2-[3-(Benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 67703333
2-hydroxy-5-methoxy-3-(5-(trifluoromethyl)-2H-benzo[d][1,2,3]triazol-2-yl)benzyl methacrylate
CID 59317397
2-hydroxy-5-methyl-3-(5-(trifluoromethyl)-2H-benzo[d][1,2,3]triazol-2-yl)benzyl methacrylate
CID 59317401
2-(hydroxymethyl)-4-methoxy-6-(5-(trifluoromethyl)-2H-benzo[d][1,2,3]triazol-2-yl)phenol
CID 59317403
3-[4-Hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate
CID 66873924
[3-(5-Fluorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl 2-methylprop-2-enoate
CID 66907029
2-(5-fluoro-2H-benzo[d][1,2,3]triazol-2-yl)-6-(hydroxymethyl)-4-methoxyphenol
CID 66907746
2-(Iodomethyl)-4-methoxy-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 68209778
[3-[2-[3-(5-Fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate
CID 69459518
2-[4-[3-[2-(Benzotriazol-2-yl)-4-fluorophenoxy]propoxy]-2-methylphenoxy]acetic acid
CID 70956048

Frequently Asked Questions

What is the IUPAC name of [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]methyl 2-methylprop-2-enoate (CID 59317400) is [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(OC)cc(-n2nc3ccc(F)cc3n2)c1O.
What is the InChIKey of [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]methyl 2-methylprop-2-enoate?
The InChIKey is OYBKYRLDXVLYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c1-10(2)18(24)26-9-11-6-13(25-3)8-16(17(11)23)22-20-14-5-4-12(19)7-15(14)21-22/h4-8,23H,1,9H2,2-3H3.
What are the key properties of [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]methyl 2-methylprop-2-enoate?
[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]methyl 2-methylprop-2-enoate has a molecular weight of 357.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 59317400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).