4-[[2,6-dibromo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

C27H21Br2N3O6 — CID 126029364

About 4-[[2,6-dibromo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2,6-dibromo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126029364) has the molecular formula C27H21Br2N3O6 and a molecular weight of 643.29 g/mol. Its IUPAC name is 4-[[2,6-dibromo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2,6-dibromo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126029364
• Molecular Formula: C27H21Br2N3O6
• Molecular Weight: 643.29 g/mol
• Exact Mass: 640.98
• IUPAC Name: 4-[[2,6-dibromo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Br)c(OCc4ccc(C(=O)O)cc4)c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C27H21Br2N3O6/c1-15-2-8-19(9-3-15)30-23(33)13-32-25(34)22(31-27(32)37)12-17-10-20(28)24(21(29)11-17)38-14-16-4-6-18(7-5-16)26(35)36/h2-12H,13-14H2,1H3,(H,30,33)(H,31,37)(H,35,36)/b22-12+
• InChIKey: SQOZQEAJGQNEFP-WSDLNYQXSA-N
• XLogP: 5.33
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.29
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-dibromo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2,6-dibromo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126029364) is 4-[[2,6-dibromo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

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

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

The InChIKey is SQOZQEAJGQNEFP-WSDLNYQXSA-N. The full InChI is InChI=1S/C27H21Br2N3O6/c1-15-2-8-19(9-3-15)30-23(33)13-32-25(34)22(31-27(32)37)12-17-10-20(28)24(21(29)11-17)38-14-16-4-6-18(7-5-16)26(35)36/h2-12H,13-14H2,1H3,(H,30,33)(H,31,37)(H,35,36)/b22-12+.

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

4-[[2,6-dibromo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 643.29 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-dibromo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126029364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).