4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

C26H22N2O9 — CID 126404235

About 4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126404235) has the molecular formula C26H22N2O9 and a molecular weight of 506.47 g/mol. Its IUPAC name is 4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126404235
• Molecular Formula: C26H22N2O9
• Molecular Weight: 506.47 g/mol
• Exact Mass: 506.13
• IUPAC Name: 4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3ccc(C(=O)O)cc3)C2=O)o1
• InChI: InChI=1S/C26H22N2O9/c1-34-20-5-3-4-17(22(20)36-14-15-6-8-16(9-7-15)24(30)31)12-19-23(29)28(26(33)27-19)13-18-10-11-21(37-18)25(32)35-2/h3-12H,13-14H2,1-2H3,(H,27,33)(H,30,31)/b19-12-
• InChIKey: LVTOYCQPRRFGAT-UNOMPAQXSA-N
• XLogP: 3.44
• TPSA: 144.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.47
LogP ≤ 5	3.44
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 4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126404235) is 4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3ccc(C(=O)O)cc3)C2=O)o1.

What is the InChIKey of 4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is LVTOYCQPRRFGAT-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H22N2O9/c1-34-20-5-3-4-17(22(20)36-14-15-6-8-16(9-7-15)24(30)31)12-19-23(29)28(26(33)27-19)13-18-10-11-21(37-18)25(32)35-2/h3-12H,13-14H2,1-2H3,(H,27,33)(H,30,31)/b19-12-.

What are the key properties of 4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 506.47 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126404235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).