2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

C18H11Br2ClN2O5 — CID 126259679

About 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126259679) has the molecular formula C18H11Br2ClN2O5 and a molecular weight of 530.56 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126259679
• Molecular Formula: C18H11Br2ClN2O5
• Molecular Weight: 530.56 g/mol
• Exact Mass: 527.87
• IUPAC Name: 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1c(Br)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br
• InChI: InChI=1S/C18H11Br2ClN2O5/c19-12-5-9(6-13(20)16(12)28-8-15(24)25)7-14-17(26)23(18(27)22-14)11-3-1-10(21)2-4-11/h1-7H,8H2,(H,22,27)(H,24,25)/b14-7+
• InChIKey: VGHLZIWZHVNPIK-VGOFMYFVSA-N
• XLogP: 4.43
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	4.43
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 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (CID 126259679) is 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1c(Br)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br.

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

The InChIKey is VGHLZIWZHVNPIK-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H11Br2ClN2O5/c19-12-5-9(6-13(20)16(12)28-8-15(24)25)7-14-17(26)23(18(27)22-14)11-3-1-10(21)2-4-11/h1-7H,8H2,(H,22,27)(H,24,25)/b14-7+.

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

2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 530.56 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126259679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).