methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C29H28N2O5 — CID 4033799

IUPACmethyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccccc4)c3C)C(C(=O)OC)=C2C)cc1
InChIInChI=1S/C29H28N2O5/c1-6-36-28(33)21-12-14-24(15-13-21)31-20(4)26(29(34)35-5)25(27(31)32)17-22-16-18(2)30(19(22)3)23-10-8-7-9-11-23/h7-17H,6H2,1-5H3
InChIKeySVVHVFLOONNAIF-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.15
Rot. Bonds6

About methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 4033799) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID4033799
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Namemethyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccccc4)c3C)C(C(=O)OC)=C2C)cc1
InChIInChI=1S/C29H28N2O5/c1-6-36-28(33)21-12-14-24(15-13-21)31-20(4)26(29(34)35-5)25(27(31)32)17-22-16-18(2)30(19(22)3)23-10-8-7-9-11-23/h7-17H,6H2,1-5H3
InChIKeySVVHVFLOONNAIF-UHFFFAOYSA-N
XLogP5.15
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-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)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065952
methyl (4Z)-4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126058429
ethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124533036
methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-1-(3-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126002572
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065360
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228
methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126065879
ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6117212
methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124533038
ethyl (4Z)-4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126064836
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126063550
methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065033

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 4033799) is methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)c1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccccc4)c3C)C(C(=O)OC)=C2C)cc1.
What is the InChIKey of methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is SVVHVFLOONNAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-6-36-28(33)21-12-14-24(15-13-21)31-20(4)26(29(34)35-5)25(27(31)32)17-22-16-18(2)30(19(22)3)23-10-8-7-9-11-23/h7-17H,6H2,1-5H3.
What are the key properties of methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 4033799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).