(Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate

C23H19N3O3 — CID 177499500

IUPAC(Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate
SMILESCOc1ccc(/C([O-])=C/n2n[n+](CC(=O)c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C23H19N3O3/c1-29-19-13-11-18(12-14-19)23(28)16-26-21-10-6-5-9-20(21)25(24-26)15-22(27)17-7-3-2-4-8-17/h2-14,16H,15H2,1H3
InChIKeyUQHGGHGWMDHUOP-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.53
Rot. Bonds6

About (Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate

(Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate (PubChem CID 177499500) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is (Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate.

Molecular Properties

Compound Name(Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate
PubChem CID177499500
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name(Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate
SMILESCOc1ccc(/C([O-])=C/n2n[n+](CC(=O)c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C23H19N3O3/c1-29-19-13-11-18(12-14-19)23(28)16-26-21-10-6-5-9-20(21)25(24-26)15-22(27)17-7-3-2-4-8-17/h2-14,16H,15H2,1H3
InChIKeyUQHGGHGWMDHUOP-UHFFFAOYSA-N
XLogP2.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol
CID 177479270
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
CID 134974761
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
3-(2-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 13045747
2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazol-1-yl]-1-phenylethanone
CID 16999755
1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide
CID 10570429
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate?
The IUPAC name of (Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate (CID 177499500) is (Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate.
What is the SMILES notation for (Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate?
The canonical SMILES for (Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate is COc1ccc(/C([O-])=C/n2n[n+](CC(=O)c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of (Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate?
The InChIKey is UQHGGHGWMDHUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-29-19-13-11-18(12-14-19)23(28)16-26-21-10-6-5-9-20(21)25(24-26)15-22(27)17-7-3-2-4-8-17/h2-14,16H,15H2,1H3.
What are the key properties of (Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate?
(Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate has a molecular weight of 385.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate is sourced from PubChem (CID 177499500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).