methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate

C25H22N2O5 — CID 101242664

IUPACmethyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H22N2O5/c1-31-21-14-8-18(9-15-21)24-22(25(28)32-2)16-23(17-6-4-3-5-7-17)26(24)19-10-12-20(13-11-19)27(29)30/h3-16,23-24H,1-2H3/t23-,24+/m0/s1
InChIKeyZULXKFZXJPLXHB-BJKOFHAPSA-N
MW430.46 g/mol
LogP5.01
Rot. Bonds6

About methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate

methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 101242664) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID101242664
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Namemethyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H22N2O5/c1-31-21-14-8-18(9-15-21)24-22(25(28)32-2)16-23(17-6-4-3-5-7-17)26(24)19-10-12-20(13-11-19)27(29)30/h3-16,23-24H,1-2H3/t23-,24+/m0/s1
InChIKeyZULXKFZXJPLXHB-BJKOFHAPSA-N
XLogP5.01
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003397
methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate
CID 102309534
methyl (3R)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
CID 135067794
[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 2335520
[(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 2335521
methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 132509108
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate
CID 101159427
methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 102193044
methyl (6S)-3-(4-methoxyphenyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449338
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 98327440

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 101242664) is methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate is COC(=O)C1=C[C@@H](c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is ZULXKFZXJPLXHB-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-31-21-14-8-18(9-15-21)24-22(25(28)32-2)16-23(17-6-4-3-5-7-17)26(24)19-10-12-20(13-11-19)27(29)30/h3-16,23-24H,1-2H3/t23-,24+/m0/s1.
What are the key properties of methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate?
methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 101242664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).