methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C27H23BrClN3O8 — CID 126404253

About methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404253) has the molecular formula C27H23BrClN3O8 and a molecular weight of 632.85 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404253
• Molecular Formula: C27H23BrClN3O8
• Molecular Weight: 632.85 g/mol
• Exact Mass: 631.04
• IUPAC Name: methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4ccc(C)cc4)c(Cl)c3Br)C2=O)o1
• InChI: InChI=1S/C27H23BrClN3O8/c1-14-4-6-16(7-5-14)30-21(33)13-39-24-20(37-2)11-15(22(28)23(24)29)10-18-25(34)32(27(36)31-18)12-17-8-9-19(40-17)26(35)38-3/h4-11H,12-13H2,1-3H3,(H,30,33)(H,31,36)/b18-10-
• InChIKey: KVWPCKWZIWOVQL-ZDLGFXPLSA-N
• XLogP: 4.91
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404253) is methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4ccc(C)cc4)c(Cl)c3Br)C2=O)o1.

What is the InChIKey of methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is KVWPCKWZIWOVQL-ZDLGFXPLSA-N. The full InChI is InChI=1S/C27H23BrClN3O8/c1-14-4-6-16(7-5-14)30-21(33)13-39-24-20(37-2)11-15(22(28)23(24)29)10-18-25(34)32(27(36)31-18)12-17-8-9-19(40-17)26(35)38-3/h4-11H,12-13H2,1-3H3,(H,30,33)(H,31,36)/b18-10-.

What are the key properties of methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 632.85 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).