(E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid

C18H16FN3O4 — CID 138584185

IUPAC(E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid
SMILESCOc1cc(C/C=C(\C)C(=O)O)c(O)c(-n2nc3ccc(F)cc3n2)c1
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/h3,5-9,23H,4H2,1-2H3,(H,24,25)/b10-3+
InChIKeyCOCJBNIJUYWMNA-XCVCLJGOSA-N
MW357.34 g/mol
LogP2.85
Rot. Bonds5

About (E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid

(E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid (PubChem CID 138584185) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is (E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid
PubChem CID138584185
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name(E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid
SMILESCOc1cc(C/C=C(\C)C(=O)O)c(O)c(-n2nc3ccc(F)cc3n2)c1
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/h3,5-9,23H,4H2,1-2H3,(H,24,25)/b10-3+
InChIKeyCOCJBNIJUYWMNA-XCVCLJGOSA-N
XLogP2.85
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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'}

Analyze (E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
2-[4-Hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate
CID 70161281
[5-Ethyl-3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate
CID 89072443

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid (CID 138584185) is (E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid is COc1cc(C/C=C(\C)C(=O)O)c(O)c(-n2nc3ccc(F)cc3n2)c1.
What is the InChIKey of (E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid?
The InChIKey is COCJBNIJUYWMNA-XCVCLJGOSA-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/h3,5-9,23H,4H2,1-2H3,(H,24,25)/b10-3+.
What are the key properties of (E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid?
(E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid has a molecular weight of 357.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 138584185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).