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

C26H19BrClN3O7 — CID 126407000

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

methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126407000) has the molecular formula C26H19BrClN3O7 and a molecular weight of 600.81 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126407000
• Molecular Formula: C26H19BrClN3O7
• Molecular Weight: 600.81 g/mol
• Exact Mass: 599.01
• IUPAC Name: methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4ccccc4C#N)c(Cl)c3Br)C2=O)o1
• InChI: InChI=1S/C26H19BrClN3O7/c1-35-20-10-16(21(27)22(28)23(20)37-13-15-6-4-3-5-14(15)11-29)9-18-24(32)31(26(34)30-18)12-17-7-8-19(38-17)25(33)36-2/h3-10H,12-13H2,1-2H3,(H,30,34)/b18-9-
• InChIKey: VYEKYMBOUUFLOK-NVMNQCDNSA-N
• XLogP: 5.03
• TPSA: 131.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.81
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
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-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126407000) is methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4ccccc4C#N)c(Cl)c3Br)C2=O)o1.

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

The InChIKey is VYEKYMBOUUFLOK-NVMNQCDNSA-N. The full InChI is InChI=1S/C26H19BrClN3O7/c1-35-20-10-16(21(27)22(28)23(20)37-13-15-6-4-3-5-14(15)11-29)9-18-24(32)31(26(34)30-18)12-17-7-8-19(38-17)25(33)36-2/h3-10H,12-13H2,1-2H3,(H,30,34)/b18-9-.

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

methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 600.81 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 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-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126407000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).