2-[2-bromo-4-iodo-6-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

C21H17BrIN3O7 — CID 126248177

About 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

2-[2-bromo-4-iodo-6-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126248177) has the molecular formula C21H17BrIN3O7 and a molecular weight of 630.19 g/mol. Its IUPAC name is 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126248177
• Molecular Formula: C21H17BrIN3O7
• Molecular Weight: 630.19 g/mol
• Exact Mass: 628.93
• IUPAC Name: 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
• SMILES: COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O
• InChI: InChI=1S/C21H17BrIN3O7/c1-32-16-5-3-2-4-14(16)24-17(27)9-26-20(30)15(25-21(26)31)7-11-6-12(23)8-13(22)19(11)33-10-18(28)29/h2-8H,9-10H2,1H3,(H,24,27)(H,25,31)(H,28,29)/b15-7+
• InChIKey: TWNNBCFZPLTOFX-VIZOYTHASA-N
• XLogP: 3.06
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.19
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (CID 126248177) is 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O.

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

The InChIKey is TWNNBCFZPLTOFX-VIZOYTHASA-N. The full InChI is InChI=1S/C21H17BrIN3O7/c1-32-16-5-3-2-4-14(16)24-17(27)9-26-20(30)15(25-21(26)31)7-11-6-12(23)8-13(22)19(11)33-10-18(28)29/h2-8H,9-10H2,1H3,(H,24,27)(H,25,31)(H,28,29)/b15-7+.

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

2-[2-bromo-4-iodo-6-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 630.19 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126248177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).