(Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol

C22H20N3O2+ — CID 177479270

IUPAC(Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol
SMILESCOc1ccc(/C(O)=C/n2n[n+](Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C22H19N3O2/c1-27-19-13-11-18(12-14-19)22(26)16-25-21-10-6-5-9-20(21)24(23-25)15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3/p+1
InChIKeyHZAITTMZMRVGLC-UHFFFAOYSA-O
MW358.42 g/mol
LogP3.89
Rot. Bonds5

About (Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol

(Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol (PubChem CID 177479270) has the molecular formula C22H20N3O2+ and a molecular weight of 358.42 g/mol. Its IUPAC name is (Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol.

Molecular Properties

Compound Name(Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol
PubChem CID177479270
Molecular FormulaC22H20N3O2+
Molecular Weight358.42 g/mol
Exact Mass358.16
IUPAC Name(Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol
SMILESCOc1ccc(/C(O)=C/n2n[n+](Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C22H19N3O2/c1-27-19-13-11-18(12-14-19)22(26)16-25-21-10-6-5-9-20(21)24(23-25)15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3/p+1
InChIKeyHZAITTMZMRVGLC-UHFFFAOYSA-O
XLogP3.89
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate
CID 177499500
1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium
CID 3113694
(NE)-N-[1-(4-methoxyphenyl)-2-phenylethylidene]hydroxylamine
CID 10060245
1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid
CID 3839323
(E)-N-methoxy-1-(4-methoxyphenyl)-2-phenylethanimine
CID 21473328
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
1-[(Z)-2,4-diphenylbut-2-enyl]-4-methoxybenzene
CID 101240761
2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium
CID 755174
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
4-[(E)-2-(4-hydroxyphenyl)-1,2-diphenylethenyl]phenol;methane;[4-[(E)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenyl]methanol
CID 158056261
N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide
CID 3405892
(S)-(1-benzylbenzimidazol-2-yl)-(4-methoxyphenyl)methanol
CID 867678

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol?
The IUPAC name of (Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol (CID 177479270) is (Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol.
What is the SMILES notation for (Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol?
The canonical SMILES for (Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol is COc1ccc(/C(O)=C/n2n[n+](Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of (Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol?
The InChIKey is HZAITTMZMRVGLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N3O2/c1-27-19-13-11-18(12-14-19)22(26)16-25-21-10-6-5-9-20(21)24(23-25)15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3/p+1.
What are the key properties of (Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol?
(Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol has a molecular weight of 358.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol is sourced from PubChem (CID 177479270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).