4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid

C18H16FN3O4 — CID 91190824

IUPAC4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid
SMILESC=C(CCc1cc(OC)cc(-n2nc3ccc(F)cc3n2)c1O)C(=O)O
InChIInChI=1S/C18H16FN3O4/c1-10(18(24)25)3-4-11-7-13(26-2)9-16(17(11)23)22-20-14-6-5-12(19)8-15(14)21-22/h5-9,23H,1,3-4H2,2H3,(H,24,25)
InChIKeyBUOQKQIRLCELAT-UHFFFAOYSA-N
MW357.34 g/mol
LogP2.85
Rot. Bonds6

About 4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid

4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid (PubChem CID 91190824) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is 4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid
PubChem CID91190824
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid
SMILESC=C(CCc1cc(OC)cc(-n2nc3ccc(F)cc3n2)c1O)C(=O)O
InChIInChI=1S/C18H16FN3O4/c1-10(18(24)25)3-4-11-7-13(26-2)9-16(17(11)23)22-20-14-6-5-12(19)8-15(14)21-22/h5-9,23H,1,3-4H2,2H3,(H,24,25)
InChIKeyBUOQKQIRLCELAT-UHFFFAOYSA-N
XLogP2.85
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
3-(5-fluoro-2H-benzo[d][1,2,3]triazol-2-yl)-2-hydroxy-5-methoxybenzyl methacrylate
CID 59317400
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
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
3-[3-Tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 89901961
2-Tert-butyl-4-(3-hydroxypropoxy)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 89908459
(E)-4-[2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylbut-2-enoic acid
CID 89912457

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid?
The IUPAC name of 4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid (CID 91190824) is 4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid.
What is the SMILES notation for 4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid?
The canonical SMILES for 4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid is C=C(CCc1cc(OC)cc(-n2nc3ccc(F)cc3n2)c1O)C(=O)O.
What is the InChIKey of 4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid?
The InChIKey is BUOQKQIRLCELAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c1-10(18(24)25)3-4-11-7-13(26-2)9-16(17(11)23)22-20-14-6-5-12(19)8-15(14)21-22/h5-9,23H,1,3-4H2,2H3,(H,24,25).
What are the key properties of 4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid?
4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid has a molecular weight of 357.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid is sourced from PubChem (CID 91190824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).