methyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate

C30H31ClN2O4 — CID 126068024

IUPACmethyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)c(Cl)c2)c1C
InChIInChI=1S/C30H31ClN2O4/c1-18-7-10-24(17-27(18)31)33-19(2)15-23(20(33)3)16-26-28(30(35)37-6)21(4)32(29(26)34)14-13-22-8-11-25(36-5)12-9-22/h7-12,15-17H,13-14H2,1-6H3/b26-16-
InChIKeyYVQICLPHRZNNII-QQXSKIMKSA-N
MW519.04 g/mol
LogP5.98
Rot. Bonds7

About methyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126068024) has the molecular formula C30H31ClN2O4 and a molecular weight of 519.04 g/mol. Its IUPAC name is methyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126068024
Molecular FormulaC30H31ClN2O4
Molecular Weight519.04 g/mol
Exact Mass518.20
IUPAC Namemethyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)c(Cl)c2)c1C
InChIInChI=1S/C30H31ClN2O4/c1-18-7-10-24(17-27(18)31)33-19(2)15-23(20(33)3)16-26-28(30(35)37-6)21(4)32(29(26)34)14-13-22-8-11-25(36-5)12-9-22/h7-12,15-17H,13-14H2,1-6H3/b26-16-
InChIKeyYVQICLPHRZNNII-QQXSKIMKSA-N
XLogP5.98
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.04
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-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)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 6145807
methyl 4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3559998
methyl 4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3502996
ethyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058783
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
ethyl 1-(2-methoxyethyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3920496
methyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068673
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024560
methyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065727
methyl (4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126067158
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126063648
methyl (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1018218

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126068024) is methyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)c(Cl)c2)c1C.
What is the InChIKey of methyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is YVQICLPHRZNNII-QQXSKIMKSA-N. The full InChI is InChI=1S/C30H31ClN2O4/c1-18-7-10-24(17-27(18)31)33-19(2)15-23(20(33)3)16-26-28(30(35)37-6)21(4)32(29(26)34)14-13-22-8-11-25(36-5)12-9-22/h7-12,15-17H,13-14H2,1-6H3/b26-16-.
What are the key properties of methyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 519.04 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126068024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).