ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate

C38H36N4O4 — CID 68764548

IUPACethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C38H36N4O4/c1-3-46-37(44)36-34(39-40-42(36)26-28-19-21-33(45-2)22-20-28)25-29-27-41(24-23-35(29)43)38(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-22,25H,3,23-24,26-27H2,1-2H3/b29-25+
InChIKeyLELTZQPAHNOVMU-XLVZBRSZSA-N
MW612.73 g/mol
LogP6.16
Rot. Bonds10

About ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate

ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate (PubChem CID 68764548) has the molecular formula C38H36N4O4 and a molecular weight of 612.73 g/mol. Its IUPAC name is ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate
PubChem CID68764548
Molecular FormulaC38H36N4O4
Molecular Weight612.73 g/mol
Exact Mass612.27
IUPAC Nameethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C38H36N4O4/c1-3-46-37(44)36-34(39-40-42(36)26-28-19-21-33(45-2)22-20-28)25-29-27-41(24-23-35(29)43)38(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-22,25H,3,23-24,26-27H2,1-2H3/b29-25+
InChIKeyLELTZQPAHNOVMU-XLVZBRSZSA-N
XLogP6.16
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 23139056
(3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one
CID 23139222
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
methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
CID 68765890
ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
CID 68765147
ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate
CID 23139032
ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate
CID 23138856
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
(3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-ol
CID 23139287
ethyl 1,5-bis[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26223172
(3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one
CID 68764832

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate (CID 68764548) is ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate is CCOC(=O)c1c(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)nnn1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate?
The InChIKey is LELTZQPAHNOVMU-XLVZBRSZSA-N. The full InChI is InChI=1S/C38H36N4O4/c1-3-46-37(44)36-34(39-40-42(36)26-28-19-21-33(45-2)22-20-28)25-29-27-41(24-23-35(29)43)38(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-22,25H,3,23-24,26-27H2,1-2H3/b29-25+.
What are the key properties of ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate?
ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate has a molecular weight of 612.73 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methoxyphenyl)methyl]-5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazole-4-carboxylate is sourced from PubChem (CID 68764548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).