[1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate

C32H25N3O2 — CID 70290354

IUPAC[1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate
SMILESN#Cc1ccc(C(OC(=O)Cc2cnc[nH]2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H25N3O2/c33-21-24-16-18-25(19-17-24)31(37-30(36)20-29-22-34-23-35-29)32(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-19,22-23,31H,20H2,(H,34,35)
InChIKeyVSXBIERVWFQSAP-UHFFFAOYSA-N
MW483.57 g/mol
LogP6.14
Rot. Bonds8

About [1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate

[1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate (PubChem CID 70290354) has the molecular formula C32H25N3O2 and a molecular weight of 483.57 g/mol. Its IUPAC name is [1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate.

Molecular Properties

Compound Name[1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate
PubChem CID70290354
Molecular FormulaC32H25N3O2
Molecular Weight483.57 g/mol
Exact Mass483.19
IUPAC Name[1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate
SMILESN#Cc1ccc(C(OC(=O)Cc2cnc[nH]2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H25N3O2/c33-21-24-16-18-25(19-17-24)31(37-30(36)20-29-22-34-23-35-29)32(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-19,22-23,31H,20H2,(H,34,35)
InChIKeyVSXBIERVWFQSAP-UHFFFAOYSA-N
XLogP6.14
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate?
The IUPAC name of [1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate (CID 70290354) is [1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate.
What is the SMILES notation for [1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate?
The canonical SMILES for [1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate is N#Cc1ccc(C(OC(=O)Cc2cnc[nH]2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate?
The InChIKey is VSXBIERVWFQSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O2/c33-21-24-16-18-25(19-17-24)31(37-30(36)20-29-22-34-23-35-29)32(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-19,22-23,31H,20H2,(H,34,35).
What are the key properties of [1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate?
[1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate has a molecular weight of 483.57 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenyl)-2,2,2-triphenylethyl] 2-(1H-imidazol-5-yl)acetate is sourced from PubChem (CID 70290354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).