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

C33H32N2O3 — CID 68765147

IUPACethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1cccc1C=C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1=O
InChIInChI=1S/C33H32N2O3/c1-2-38-32(37)25-34-21-12-19-30(34)23-26-24-35(22-20-31(26)36)33(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-19,21,23H,2,20,22,24-25H2,1H3
InChIKeyVGBWOAAXCZDBEF-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.70
Rot. Bonds8

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

ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate (PubChem CID 68765147) has the molecular formula C33H32N2O3 and a molecular weight of 504.63 g/mol. Its IUPAC name is ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
PubChem CID68765147
Molecular FormulaC33H32N2O3
Molecular Weight504.63 g/mol
Exact Mass504.24
IUPAC Nameethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1cccc1C=C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1=O
InChIInChI=1S/C33H32N2O3/c1-2-38-32(37)25-34-21-12-19-30(34)23-26-24-35(22-20-31(26)36)33(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-19,21,23H,2,20,22,24-25H2,1H3
InChIKeyVGBWOAAXCZDBEF-UHFFFAOYSA-N
XLogP5.70
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
CID 23138761
ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate
CID 23139032
ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate
CID 23139262
ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate
CID 23138985
ethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate
CID 68767244
ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate
CID 23138856
methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
CID 68765890
3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68766101
(3Z)-3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68766099
(3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 23138973
ethyl 2-(4-tritylpiperazin-1-yl)acetate
CID 10158732
ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate
CID 68764548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate (CID 68765147) is ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate is CCOC(=O)Cn1cccc1C=C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1=O.
What is the InChIKey of ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate?
The InChIKey is VGBWOAAXCZDBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O3/c1-2-38-32(37)25-34-21-12-19-30(34)23-26-24-35(22-20-31(26)36)33(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-19,21,23H,2,20,22,24-25H2,1H3.
What are the key properties of ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate?
ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate has a molecular weight of 504.63 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate is sourced from PubChem (CID 68765147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).