[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide

C39H36BrN5O4 — CID 70341078

IUPAC[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide
SMILESBr.CC(=O)OCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.CC(=O)OCc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C25H22N2O2.C14H13N3O2.BrH/c1-20(28)29-18-24-17-27(19-26-24)25(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-11(18)19-9-14-7-16-10-17(14)8-13-4-2-12(6-15)3-5-13;/h2-17,19H,18H2,1H3;2-5,7,10H,8-9H2,1H3;1H
InChIKeyGAMPATMFGOLWBX-UHFFFAOYSA-N
MW718.65 g/mol
LogP7.23
Rot. Bonds10

About [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide

[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide (PubChem CID 70341078) has the molecular formula C39H36BrN5O4 and a molecular weight of 718.65 g/mol. Its IUPAC name is [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide.

Molecular Properties

Compound Name[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide
PubChem CID70341078
Molecular FormulaC39H36BrN5O4
Molecular Weight718.65 g/mol
Exact Mass717.20
IUPAC Name[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide
SMILESBr.CC(=O)OCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.CC(=O)OCc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C25H22N2O2.C14H13N3O2.BrH/c1-20(28)29-18-24-17-27(19-26-24)25(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-11(18)19-9-14-7-16-10-17(14)8-13-4-2-12(6-15)3-5-13;/h2-17,19H,18H2,1H3;2-5,7,10H,8-9H2,1H3;1H
InChIKeyGAMPATMFGOLWBX-UHFFFAOYSA-N
XLogP7.23
TPSA112.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.65
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate
CID 46229052
Acetic acid (4-cyano-3-fluoro-phenyl)-(1-trityl-1h-imidazol-4-yl)-methyl ester
CID 11016583
5-(Acetoxymethyl)-1-(4-cyano-3-fluorobenzyl)imidazole
CID 18475882
2-Fluoro-4-methoxymethyl-1-triphenylmethylimidazole
CID 20432356
Ethyl 1-trityl-1H-imidazole-4-carboxylate
CID 618225
(1-Trityl-1H-imidazol-4-YL)methyl acetate
CID 10762461
1-(4-Cyanobenzyl)-5-(acetoxymethyl)imidazole
CID 10783062
[3-[(4-Methylphenyl)methyl]imidazol-4-yl]methyl acetate
CID 11276603
1-(4-Cyano-3-fluorobenzyl)-5-(acetoxymethyl)-imidazole hydrobromide
CID 18535996
4-[Butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile
CID 18779679
4-[Methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile
CID 18779766
[3-[[2-Methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate
CID 54201235

Frequently Asked Questions

What is the IUPAC name of [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide?
The IUPAC name of [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide (CID 70341078) is [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide.
What is the SMILES notation for [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide?
The canonical SMILES for [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide is Br.CC(=O)OCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.CC(=O)OCc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide?
The InChIKey is GAMPATMFGOLWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2.C14H13N3O2.BrH/c1-20(28)29-18-24-17-27(19-26-24)25(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-11(18)19-9-14-7-16-10-17(14)8-13-4-2-12(6-15)3-5-13;/h2-17,19H,18H2,1H3;2-5,7,10H,8-9H2,1H3;1H.
What are the key properties of [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide?
[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide has a molecular weight of 718.65 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide is sourced from PubChem (CID 70341078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).