3-[[2,6-dimethoxy-4-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

C27H24N2O10 — CID 126404038

About 3-[[2,6-dimethoxy-4-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2,6-dimethoxy-4-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126404038) has the molecular formula C27H24N2O10 and a molecular weight of 536.49 g/mol. Its IUPAC name is 3-[[2,6-dimethoxy-4-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2,6-dimethoxy-4-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126404038
• Molecular Formula: C27H24N2O10
• Molecular Weight: 536.49 g/mol
• Exact Mass: 536.14
• IUPAC Name: 3-[[2,6-dimethoxy-4-[(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\c3cc(OC)c(OCc4cccc(C(=O)O)c4)c(OC)c3)C2=O)o1
• InChI: InChI=1S/C27H24N2O10/c1-35-21-11-16(12-22(36-2)23(21)38-14-15-5-4-6-17(9-15)25(31)32)10-19-24(30)29(27(34)28-19)13-18-7-8-20(39-18)26(33)37-3/h4-12H,13-14H2,1-3H3,(H,28,34)(H,31,32)/b19-10-
• InChIKey: JGJLQQMUAGZDOR-GRSHGNNSSA-N
• XLogP: 3.45
• TPSA: 153.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.49
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 3-[[2,6-dimethoxy-4-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2,6-dimethoxy-4-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126404038) is 3-[[2,6-dimethoxy-4-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2,6-dimethoxy-4-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2,6-dimethoxy-4-[(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\c3cc(OC)c(OCc4cccc(C(=O)O)c4)c(OC)c3)C2=O)o1.

What is the InChIKey of 3-[[2,6-dimethoxy-4-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is JGJLQQMUAGZDOR-GRSHGNNSSA-N. The full InChI is InChI=1S/C27H24N2O10/c1-35-21-11-16(12-22(36-2)23(21)38-14-15-5-4-6-17(9-15)25(31)32)10-19-24(30)29(27(34)28-19)13-18-7-8-20(39-18)26(33)37-3/h4-12H,13-14H2,1-3H3,(H,28,34)(H,31,32)/b19-10-.

What are the key properties of 3-[[2,6-dimethoxy-4-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

3-[[2,6-dimethoxy-4-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 536.49 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,6-dimethoxy-4-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126404038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).