diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate

C28H27NO4 — CID 92534220

IUPACdiethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H](c2ccccc2)N(c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H27NO4/c1-3-32-27(30)23-24(28(31)33-4-2)26(21-16-10-6-11-17-21)29(22-18-12-7-13-19-22)25(23)20-14-8-5-9-15-20/h5-19,25-26H,3-4H2,1-2H3/t25-,26+
InChIKeyNHOFTFPUBOZDPJ-WMPKNSHKSA-N
MW441.53 g/mol
LogP5.41
Rot. Bonds7

About diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate

diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate (PubChem CID 92534220) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
PubChem CID92534220
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Namediethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H](c2ccccc2)N(c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H27NO4/c1-3-32-27(30)23-24(28(31)33-4-2)26(21-16-10-6-11-17-21)29(22-18-12-7-13-19-22)25(23)20-14-8-5-9-15-20/h5-19,25-26H,3-4H2,1-2H3/t25-,26+
InChIKeyNHOFTFPUBOZDPJ-WMPKNSHKSA-N
XLogP5.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-methyl-1,2,3,4-tetraphenyl-2,4-dihydropyrimidine-5-carboxylate
CID 45064251
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
ethyl 4-(hydroxyamino)-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 4996263
ethyl 4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 85469613
ethyl 4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 74392398
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212303
ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 132584896
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162663143
diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361
ethyl 4-(4-methoxyanilino)-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162674101

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate (CID 92534220) is diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@@H](c2ccccc2)N(c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The InChIKey is NHOFTFPUBOZDPJ-WMPKNSHKSA-N. The full InChI is InChI=1S/C28H27NO4/c1-3-32-27(30)23-24(28(31)33-4-2)26(21-16-10-6-11-17-21)29(22-18-12-7-13-19-22)25(23)20-14-8-5-9-15-20/h5-19,25-26H,3-4H2,1-2H3/t25-,26+.
What are the key properties of diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate has a molecular weight of 441.53 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate is sourced from PubChem (CID 92534220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).