methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate

C22H20N2O6 — CID 94847060

IUPACmethyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N2O6/c1-14-20(22(26)30-3)19(12-16-5-4-6-17(11-16)24(27)28)21(25)23(14)13-15-7-9-18(29-2)10-8-15/h4-12H,13H2,1-3H3/b19-12-
InChIKeyOHIVNGHZRYNBNA-UNOMPAQXSA-N
MW408.41 g/mol
LogP3.48
Rot. Bonds6

About methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate

methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate (PubChem CID 94847060) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
PubChem CID94847060
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namemethyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N2O6/c1-14-20(22(26)30-3)19(12-16-5-4-6-17(11-16)24(27)28)21(25)23(14)13-15-7-9-18(29-2)10-8-15/h4-12H,13H2,1-3H3/b19-12-
InChIKeyOHIVNGHZRYNBNA-UNOMPAQXSA-N
XLogP3.48
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-1-(2-methylpropyl)-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 782415
methyl (4Z)-1-(3-methoxypropyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2257353
methyl (4E)-4-[(4-ethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2176737
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847053
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2175666
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863414
methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331363
methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 1109421
methyl 4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3502996
methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 715874
methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6147061
methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4675329

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate (CID 94847060) is methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The InChIKey is OHIVNGHZRYNBNA-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-14-20(22(26)30-3)19(12-16-5-4-6-17(11-16)24(27)28)21(25)23(14)13-15-7-9-18(29-2)10-8-15/h4-12H,13H2,1-3H3/b19-12-.
What are the key properties of methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 94847060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).