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

C21H18N2O6 — CID 94863383

IUPACmethyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O6/c1-13-19(21(25)29-3)17(11-14-7-4-5-10-18(14)23(26)27)20(24)22(13)15-8-6-9-16(12-15)28-2/h4-12H,1-3H3/b17-11-
InChIKeyDJUODINJNZZGPF-BOPFTXTBSA-N
MW394.38 g/mol
LogP3.48
Rot. Bonds5

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

methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate (PubChem CID 94863383) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
PubChem CID94863383
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Namemethyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O6/c1-13-19(21(25)29-3)17(11-14-7-4-5-10-18(14)23(26)27)20(24)22(13)15-8-6-9-16(12-15)28-2/h4-12H,1-3H3/b17-11-
InChIKeyDJUODINJNZZGPF-BOPFTXTBSA-N
XLogP3.48
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863380
methyl 4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1342995
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21369898
methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126021694
methyl 1-(2-methoxyethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2892005
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94833356
methyl (4Z)-1-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126026184
methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065033
methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126027785
methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
CID 1299738
methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
CID 126380132
methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
CID 5042403

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate (CID 94863383) is methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The InChIKey is DJUODINJNZZGPF-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-13-19(21(25)29-3)17(11-14-7-4-5-10-18(14)23(26)27)20(24)22(13)15-8-6-9-16(12-15)28-2/h4-12H,1-3H3/b17-11-.
What are the key properties of methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate has a molecular weight of 394.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 94863383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).