1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole

C21H16BrN3O — CID 10916514

IUPAC1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole
SMILESCO/C(=C(\c1ccccc1)c1ccc(Br)cc1)n1nnc2ccccc21
InChIInChI=1S/C21H16BrN3O/c1-26-21(25-19-10-6-5-9-18(19)23-24-25)20(15-7-3-2-4-8-15)16-11-13-17(22)14-12-16/h2-14H,1H3/b21-20+
InChIKeyYJAFXTVTFHKSMF-QZQOTICOSA-N
MW406.28 g/mol
LogP5.21
Rot. Bonds4

About 1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole

1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole (PubChem CID 10916514) has the molecular formula C21H16BrN3O and a molecular weight of 406.28 g/mol. Its IUPAC name is 1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole.

Molecular Properties

Compound Name1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole
PubChem CID10916514
Molecular FormulaC21H16BrN3O
Molecular Weight406.28 g/mol
Exact Mass405.05
IUPAC Name1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole
SMILESCO/C(=C(\c1ccccc1)c1ccc(Br)cc1)n1nnc2ccccc21
InChIInChI=1S/C21H16BrN3O/c1-26-21(25-19-10-6-5-9-18(19)23-24-25)20(15-7-3-2-4-8-15)16-11-13-17(22)14-12-16/h2-14H,1H3/b21-20+
InChIKeyYJAFXTVTFHKSMF-QZQOTICOSA-N
XLogP5.21
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenylethenamine
CID 10449065
(E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 156773387
1-[(E)-2-ethoxy-1-phenoxy-2-phenylethenyl]benzotriazole
CID 6517471
(2E)-2-[benzotriazol-1-yl(phenyl)methylidene]-3,3-dimethylbutan-1-ol
CID 11012258
1-bromo-4-[(E)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]benzene
CID 132514241
methyl (E)-3-(benzotriazol-1-yl)but-2-enoate
CID 121219039
1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole
CID 10873738
1-bromo-4-(2-methyl-1-phenylprop-1-enyl)benzene
CID 15039495
1-[(Z)-3,3-difluoro-1-phenylprop-1-enyl]benzotriazole
CID 156786178
methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate
CID 175712566
benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
CID 1221571
3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one
CID 139072726

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole?
The IUPAC name of 1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole (CID 10916514) is 1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole.
What is the SMILES notation for 1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole?
The canonical SMILES for 1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole is CO/C(=C(\c1ccccc1)c1ccc(Br)cc1)n1nnc2ccccc21.
What is the InChIKey of 1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole?
The InChIKey is YJAFXTVTFHKSMF-QZQOTICOSA-N. The full InChI is InChI=1S/C21H16BrN3O/c1-26-21(25-19-10-6-5-9-18(19)23-24-25)20(15-7-3-2-4-8-15)16-11-13-17(22)14-12-16/h2-14H,1H3/b21-20+.
What are the key properties of 1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole?
1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole has a molecular weight of 406.28 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole is sourced from PubChem (CID 10916514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).