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

C25H19BrClN3O9 — CID 126405852

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

methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126405852) has the molecular formula C25H19BrClN3O9 and a molecular weight of 620.80 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]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-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126405852
• Molecular Formula: C25H19BrClN3O9
• Molecular Weight: 620.80 g/mol
• Exact Mass: 619.00
• IUPAC Name: methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4cccc([N+](=O)[O-])c4)c(Cl)c3Br)C2=O)o1
• InChI: InChI=1S/C25H19BrClN3O9/c1-36-19-10-14(20(26)21(27)22(19)38-12-13-4-3-5-15(8-13)30(34)35)9-17-23(31)29(25(33)28-17)11-16-6-7-18(39-16)24(32)37-2/h3-10H,11-12H2,1-2H3,(H,28,33)/b17-9-
• InChIKey: SLQNKHNIWMSFCU-MFOYZWKCSA-N
• XLogP: 5.07
• TPSA: 150.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]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-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126405852) is methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]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-[(3-nitrophenyl)methoxy]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-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4cccc([N+](=O)[O-])c4)c(Cl)c3Br)C2=O)o1.

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

The InChIKey is SLQNKHNIWMSFCU-MFOYZWKCSA-N. The full InChI is InChI=1S/C25H19BrClN3O9/c1-36-19-10-14(20(26)21(27)22(19)38-12-13-4-3-5-15(8-13)30(34)35)9-17-23(31)29(25(33)28-17)11-16-6-7-18(39-16)24(32)37-2/h3-10H,11-12H2,1-2H3,(H,28,33)/b17-9-.

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

methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 620.80 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126405852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).