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

C32H31N3O3 — CID 23139032

IUPACethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1cnc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)c1
InChIInChI=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+
InChIKeyCBGSRDUQJXIKKI-LKUDQCMESA-N
MW505.62 g/mol
LogP5.10
Rot. Bonds8

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 Nameethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate
PubChem CID23139032
Molecular FormulaC32H31N3O3
Molecular Weight505.62 g/mol
Exact Mass505.24
IUPAC Nameethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1cnc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)c1
InChIInChI=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+
InChIKeyCBGSRDUQJXIKKI-LKUDQCMESA-N
XLogP5.10
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).