ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate

C32H31N3O3 — CID 23139032

About ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate

ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate (PubChem CID 23139032) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate
• PubChem CID: 23139032
• Molecular Formula: C32H31N3O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.24
• IUPAC Name: ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1cnc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)c1
• InChI: InChI=1S/C32H31N3O3/c1-2-38-31(37)23-34-22-29(33-24-34)20-25-21-35(19-18-30(25)36)32(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,20,22,24H,2,18-19,21,23H2,1H3/b25-20+
• InChIKey: CBGSRDUQJXIKKI-LKUDQCMESA-N
• XLogP: 5.10
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate (CID 23139032) is ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate is CCOC(=O)Cn1cnc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)c1.

What is the InChIKey of ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate?

The InChIKey is CBGSRDUQJXIKKI-LKUDQCMESA-N. The full InChI is InChI=1S/C32H31N3O3/c1-2-38-31(37)23-34-22-29(33-24-34)20-25-21-35(19-18-30(25)36)32(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,20,22,24H,2,18-19,21,23H2,1H3/b25-20+.

What are the key properties of ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate?

ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate has a molecular weight of 505.62 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate is sourced from PubChem (CID 23139032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).