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

C33H34N2O3 — CID 23138761

IUPACethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1cccc1/C=C1\CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1O
InChIInChI=1S/C33H34N2O3/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/h3-19,21,23,31,36H,2,20,22,24-25H2,1H3/b26-23+
InChIKeyHOSLQAWEUNAMBW-WNAAXNPUSA-N
MW506.65 g/mol
LogP5.49
Rot. Bonds8

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

ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate (PubChem CID 23138761) has the molecular formula C33H34N2O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
PubChem CID23138761
Molecular FormulaC33H34N2O3
Molecular Weight506.65 g/mol
Exact Mass506.26
IUPAC Nameethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1cccc1/C=C1\CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1O
InChIInChI=1S/C33H34N2O3/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/h3-19,21,23,31,36H,2,20,22,24-25H2,1H3/b26-23+
InChIKeyHOSLQAWEUNAMBW-WNAAXNPUSA-N
XLogP5.49
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
CID 68765147
ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate
CID 68766794
ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate
CID 68766284
ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride
CID 162313785
ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate
CID 69024208
tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
CID 23138533
(3E)-3-[(6-methyl-2-pyridinyl)methylidene]-1-tritylpiperidin-4-ol
CID 68764878
(3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol
CID 68769099
ethyl 2-(4-tritylpiperazin-1-yl)acetate
CID 10158732
(3Z)-3-(furan-3-ylmethylidene)-1-tritylpiperidin-4-ol
CID 68764773
(3Z)-3-[(1-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-ol
CID 68763992
ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate
CID 23138833

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate (CID 23138761) is ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate is CCOC(=O)Cn1cccc1/C=C1\CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1O.
What is the InChIKey of ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate?
The InChIKey is HOSLQAWEUNAMBW-WNAAXNPUSA-N. The full InChI is InChI=1S/C33H34N2O3/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/h3-19,21,23,31,36H,2,20,22,24-25H2,1H3/b26-23+.
What are the key properties of ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate?
ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate has a molecular weight of 506.65 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate is sourced from PubChem (CID 23138761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).