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

C25H19ClN2O8 — CID 126405236

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

3-[[4-chloro-2-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126405236) has the molecular formula C25H19ClN2O8 and a molecular weight of 510.89 g/mol. Its IUPAC name is 3-[[4-chloro-2-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-chloro-2-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126405236
• Molecular Formula: C25H19ClN2O8
• Molecular Weight: 510.89 g/mol
• Exact Mass: 510.08
• IUPAC Name: 3-[[4-chloro-2-[(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(Cl)ccc3OCc3cccc(C(=O)O)c3)C2=O)o1
• InChI: InChI=1S/C25H19ClN2O8/c1-34-24(32)21-8-6-18(36-21)12-28-22(29)19(27-25(28)33)11-16-10-17(26)5-7-20(16)35-13-14-3-2-4-15(9-14)23(30)31/h2-11H,12-13H2,1H3,(H,27,33)(H,30,31)/b19-11-
• InChIKey: QEXUXXGUROFQKJ-ODLFYWEKSA-N
• XLogP: 4.09
• TPSA: 135.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.89
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
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 3-[[4-chloro-2-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-chloro-2-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126405236) is 3-[[4-chloro-2-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-chloro-2-[(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(Cl)ccc3OCc3cccc(C(=O)O)c3)C2=O)o1.

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

The InChIKey is QEXUXXGUROFQKJ-ODLFYWEKSA-N. The full InChI is InChI=1S/C25H19ClN2O8/c1-34-24(32)21-8-6-18(36-21)12-28-22(29)19(27-25(28)33)11-16-10-17(26)5-7-20(16)35-13-14-3-2-4-15(9-14)23(30)31/h2-11H,12-13H2,1H3,(H,27,33)(H,30,31)/b19-11-.

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

3-[[4-chloro-2-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 510.89 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-2-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126405236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).