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

C29H29ClN2O4 — CID 126065727

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

methyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126065727) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is methyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126065727
• Molecular Formula: C29H29ClN2O4
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.18
• IUPAC Name: methyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)c(Cl)c2)c1C
• InChI: InChI=1S/C29H29ClN2O4/c1-16-8-9-22(12-17(16)2)32-20(5)27(29(34)36-7)24(28(32)33)14-21-13-18(3)31(19(21)4)23-10-11-26(35-6)25(30)15-23/h8-15H,1-7H3/b24-14-
• InChIKey: MLFZTOCCGBORBK-OYKKKHCWSA-N
• XLogP: 6.25
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of 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) is methyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

What is the SMILES notation for methyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The canonical SMILES for methyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)c(Cl)c2)c1C.

What is the InChIKey of methyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The InChIKey is MLFZTOCCGBORBK-OYKKKHCWSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-16-8-9-22(12-17(16)2)32-20(5)27(29(34)36-7)24(28(32)33)14-21-13-18(3)31(19(21)4)23-10-11-26(35-6)25(30)15-23/h8-15H,1-7H3/b24-14-.

What are the key properties of methyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

methyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 505.01 g/mol, XLogP of 6.25, 5 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-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126065727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).