4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

C26H20Cl2N2O5 — CID 126227150

About 4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126227150) has the molecular formula C26H20Cl2N2O5 and a molecular weight of 511.36 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126227150
• Molecular Formula: C26H20Cl2N2O5
• Molecular Weight: 511.36 g/mol
• Exact Mass: 510.07
• IUPAC Name: 4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)O)cc4)c(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C26H20Cl2N2O5/c1-15-2-4-16(5-3-15)13-30-24(31)22(29-26(30)34)12-18-10-20(27)23(21(28)11-18)35-14-17-6-8-19(9-7-17)25(32)33/h2-12H,13-14H2,1H3,(H,29,34)(H,32,33)/b22-12+
• InChIKey: IIJPAFYPTABWQF-WSDLNYQXSA-N
• XLogP: 5.67
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.36
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126227150) is 4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)O)cc4)c(Cl)c3)C2=O)cc1.

What is the InChIKey of 4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is IIJPAFYPTABWQF-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H20Cl2N2O5/c1-15-2-4-16(5-3-15)13-30-24(31)22(29-26(30)34)12-18-10-20(27)23(21(28)11-18)35-14-17-6-8-19(9-7-17)25(32)33/h2-12H,13-14H2,1H3,(H,29,34)(H,32,33)/b22-12+.

What are the key properties of 4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 511.36 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126227150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).