2-[5-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C21H17BrFN3O7 — CID 126209803

About 2-[5-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[5-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 126209803) has the molecular formula C21H17BrFN3O7 and a molecular weight of 522.28 g/mol. Its IUPAC name is 2-[5-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 126209803
• Molecular Formula: C21H17BrFN3O7
• Molecular Weight: 522.28 g/mol
• Exact Mass: 521.02
• IUPAC Name: 2-[5-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(Br)cc1OCC(=O)O
• InChI: InChI=1S/C21H17BrFN3O7/c1-32-16-7-11(12(22)8-17(16)33-10-19(28)29)6-15-20(30)26(21(31)25-15)9-18(27)24-14-5-3-2-4-13(14)23/h2-8H,9-10H2,1H3,(H,24,27)(H,25,31)(H,28,29)/b15-6+
• InChIKey: YUUVXIYYDYTCBN-GIDUJCDVSA-N
• XLogP: 2.59
• 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	522.28
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[5-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[5-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 126209803) is 2-[5-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[5-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid is COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(Br)cc1OCC(=O)O.

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

The InChIKey is YUUVXIYYDYTCBN-GIDUJCDVSA-N. The full InChI is InChI=1S/C21H17BrFN3O7/c1-32-16-7-11(12(22)8-17(16)33-10-19(28)29)6-15-20(30)26(21(31)25-15)9-18(27)24-14-5-3-2-4-13(14)23/h2-8H,9-10H2,1H3,(H,24,27)(H,25,31)(H,28,29)/b15-6+.

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

2-[5-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 522.28 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126209803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).