methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate

C24H24BrNO6 — CID 21373267

About methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 21373267) has the molecular formula C24H24BrNO6 and a molecular weight of 502.36 g/mol. Its IUPAC name is methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 21373267
• Molecular Formula: C24H24BrNO6
• Molecular Weight: 502.36 g/mol
• Exact Mass: 501.08
• IUPAC Name: methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(Br)ccc1O
• InChI: InChI=1S/C24H24BrNO6/c1-14-22(24(29)32-4)18(13-16-12-17(25)6-7-19(16)27)23(28)26(14)10-9-15-5-8-20(30-2)21(11-15)31-3/h5-8,11-13,27H,9-10H2,1-4H3/b18-13-
• InChIKey: NKGJQPDUCDQUHG-AQTBWJFISA-N
• XLogP: 4.09
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.36
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate (CID 21373267) is methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate.

What is the SMILES notation for methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate?

The canonical SMILES for methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(Br)ccc1O.

What is the InChIKey of methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate?

The InChIKey is NKGJQPDUCDQUHG-AQTBWJFISA-N. The full InChI is InChI=1S/C24H24BrNO6/c1-14-22(24(29)32-4)18(13-16-12-17(25)6-7-19(16)27)23(28)26(14)10-9-15-5-8-20(30-2)21(11-15)31-3/h5-8,11-13,27H,9-10H2,1-4H3/b18-13-.

What are the key properties of methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate?

methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 502.36 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 21373267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).