methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate

C26H20N2O3 — CID 71528429

IUPACmethyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)C=C(C(=O)c2ccccc2)[C@H](c2ccc(C#N)cc2)N1
InChIInChI=1S/C26H20N2O3/c1-31-25(30)26(21-10-6-3-7-11-21)16-22(24(29)20-8-4-2-5-9-20)23(28-26)19-14-12-18(17-27)13-15-19/h2-16,23,28H,1H3/t23-,26-/m0/s1
InChIKeyXDDHMDZUKFPRFC-OZXSUGGESA-N
MW408.46 g/mol
LogP4.08
Rot. Bonds5

About methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate

methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate (PubChem CID 71528429) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate
PubChem CID71528429
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Namemethyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)C=C(C(=O)c2ccccc2)[C@H](c2ccc(C#N)cc2)N1
InChIInChI=1S/C26H20N2O3/c1-31-25(30)26(21-10-6-3-7-11-21)16-22(24(29)20-8-4-2-5-9-20)23(28-26)19-14-12-18(17-27)13-15-19/h2-16,23,28H,1H3/t23-,26-/m0/s1
InChIKeyXDDHMDZUKFPRFC-OZXSUGGESA-N
XLogP4.08
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate
CID 71527702
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate
CID 135055979
(2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid
CID 141275277
4-[(4S)-4-methyl-2,5-dioxo-1-phenacylimidazolidin-4-yl]benzonitrile
CID 93253019
methyl (4S)-4-(4-cyanophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35692519
diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 164677207
methyl 4-(4-cyanophenyl)cubane-1-carboxylate
CID 177185351
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
2-tert-butyl-5-(4-cyanophenyl)-N,3-dimethyl-4-oxo-5-phenylimidazolidine-1-carboxamide
CID 135142912

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate?
The IUPAC name of methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate (CID 71528429) is methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate.
What is the SMILES notation for methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate?
The canonical SMILES for methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate is COC(=O)[C@@]1(c2ccccc2)C=C(C(=O)c2ccccc2)[C@H](c2ccc(C#N)cc2)N1.
What is the InChIKey of methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate?
The InChIKey is XDDHMDZUKFPRFC-OZXSUGGESA-N. The full InChI is InChI=1S/C26H20N2O3/c1-31-25(30)26(21-10-6-3-7-11-21)16-22(24(29)20-8-4-2-5-9-20)23(28-26)19-14-12-18(17-27)13-15-19/h2-16,23,28H,1H3/t23-,26-/m0/s1.
What are the key properties of methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate?
methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate is sourced from PubChem (CID 71528429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).