methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C21H20BrClN2O6 — CID 126403693

About methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126403693) has the molecular formula C21H20BrClN2O6 and a molecular weight of 511.76 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126403693
• Molecular Formula: C21H20BrClN2O6
• Molecular Weight: 511.76 g/mol
• Exact Mass: 510.02
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: CC[C@@H](C)Oc1c(Br)cc(Cl)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O
• InChI: InChI=1S/C21H20BrClN2O6/c1-4-11(2)30-18-12(7-13(23)9-15(18)22)8-16-19(26)25(21(28)24-16)10-14-5-6-17(31-14)20(27)29-3/h5-9,11H,4,10H2,1-3H3,(H,24,28)/b16-8-/t11-/m1/s1
• InChIKey: IAKOUSQVRKYWPB-OUZNOSRWSA-N
• XLogP: 4.75
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.76
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126403693) is methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is CC[C@@H](C)Oc1c(Br)cc(Cl)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O.

What is the InChIKey of methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is IAKOUSQVRKYWPB-OUZNOSRWSA-N. The full InChI is InChI=1S/C21H20BrClN2O6/c1-4-11(2)30-18-12(7-13(23)9-15(18)22)8-16-19(26)25(21(28)24-16)10-14-5-6-17(31-14)20(27)29-3/h5-9,11H,4,10H2,1-3H3,(H,24,28)/b16-8-/t11-/m1/s1.

What are the key properties of methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 511.76 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126403693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).