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

C31H34N2O5 — CID 126063648

About 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

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 (PubChem CID 126063648) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 126063648
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: 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
• SMILES: COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C)c1C
• InChI: InChI=1S/C31H34N2O5/c1-19-10-8-9-11-26(19)33-20(2)16-24(21(33)3)18-25-29(31(35)38-7)22(4)32(30(25)34)15-14-23-12-13-27(36-5)28(17-23)37-6/h8-13,16-18H,14-15H2,1-7H3/b25-18-
• InChIKey: VEYIPHYTVGUYHH-BWAHOGKJSA-N
• XLogP: 5.34
• TPSA: 70.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C)c1C.

What is the InChIKey of 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?

The InChIKey is VEYIPHYTVGUYHH-BWAHOGKJSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-19-10-8-9-11-26(19)33-20(2)16-24(21(33)3)18-25-29(31(35)38-7)22(4)32(30(25)34)15-14-23-12-13-27(36-5)28(17-23)37-6/h8-13,16-18H,14-15H2,1-7H3/b25-18-.

What are the key properties of 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?

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 has a molecular weight of 514.62 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 126063648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).