5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

C25H20BrN3O8 — CID 126389957

About 5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 126389957) has the molecular formula C25H20BrN3O8 and a molecular weight of 570.35 g/mol. Its IUPAC name is 5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
• PubChem CID: 126389957
• Molecular Formula: C25H20BrN3O8
• Molecular Weight: 570.35 g/mol
• Exact Mass: 569.04
• IUPAC Name: 5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
• SMILES: COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1
• InChI: InChI=1S/C25H20BrN3O8/c1-35-21-11-14(2-8-19(21)36-13-17-7-9-20(37-17)24(32)33)10-18-23(31)29(25(34)28-18)12-22(30)27-16-5-3-15(26)4-6-16/h2-11H,12-13H2,1H3,(H,27,30)(H,28,34)(H,32,33)/b18-10-
• InChIKey: KQHXTSSBTUSTJN-ZDLGFXPLSA-N
• XLogP: 3.86
• TPSA: 147.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.35
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (CID 126389957) is 5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1.

What is the InChIKey of 5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?

The InChIKey is KQHXTSSBTUSTJN-ZDLGFXPLSA-N. The full InChI is InChI=1S/C25H20BrN3O8/c1-35-21-11-14(2-8-19(21)36-13-17-7-9-20(37-17)24(32)33)10-18-23(31)29(25(34)28-18)12-22(30)27-16-5-3-15(26)4-6-16/h2-11H,12-13H2,1H3,(H,27,30)(H,28,34)(H,32,33)/b18-10-.

What are the key properties of 5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?

5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 570.35 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 126389957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).