trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate

C23H23NO7 — CID 135069863

IUPACtrimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2cccc(OC)c2)N(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C23H23NO7/c1-28-16-12-8-9-14(13-16)19-17(21(25)29-2)18(22(26)30-3)20(23(27)31-4)24(19)15-10-6-5-7-11-15/h5-13,19-20H,1-4H3/t19-,20+/m0/s1
InChIKeyZAHBSWXIFJJSJI-VQTJNVASSA-N
MW425.44 g/mol
LogP2.44
Rot. Bonds6

About trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate

trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (PubChem CID 135069863) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
PubChem CID135069863
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Nametrimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2cccc(OC)c2)N(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C23H23NO7/c1-28-16-12-8-9-14(13-16)19-17(21(25)29-2)18(22(26)30-3)20(23(27)31-4)24(19)15-10-6-5-7-11-15/h5-13,19-20H,1-4H3/t19-,20+/m0/s1
InChIKeyZAHBSWXIFJJSJI-VQTJNVASSA-N
XLogP2.44
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 1-(4-methoxyphenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101378263
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 134115145
3-acetyl-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 4638719
(2R)-3-acetyl-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 949634
methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22307813
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108666629
2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 673040
methyl 4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108666545
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162

Frequently Asked Questions

What is the IUPAC name of trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (CID 135069863) is trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](c2cccc(OC)c2)N(c2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The InChIKey is ZAHBSWXIFJJSJI-VQTJNVASSA-N. The full InChI is InChI=1S/C23H23NO7/c1-28-16-12-8-9-14(13-16)19-17(21(25)29-2)18(22(26)30-3)20(23(27)31-4)24(19)15-10-6-5-7-11-15/h5-13,19-20H,1-4H3/t19-,20+/m0/s1.
What are the key properties of trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate has a molecular weight of 425.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 135069863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).