2-[2-bromo-4-iodo-6-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

C21H17BrIN3O6 — CID 126102594

About 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

2-[2-bromo-4-iodo-6-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126102594) has the molecular formula C21H17BrIN3O6 and a molecular weight of 614.19 g/mol. Its IUPAC name is 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126102594
• Molecular Formula: C21H17BrIN3O6
• Molecular Weight: 614.19 g/mol
• Exact Mass: 612.93
• IUPAC Name: 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
• SMILES: Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(I)cc(Br)c3OCC(=O)O)C2=O)c1
• InChI: InChI=1S/C21H17BrIN3O6/c1-11-3-2-4-14(5-11)24-17(27)9-26-20(30)16(25-21(26)31)7-12-6-13(23)8-15(22)19(12)32-10-18(28)29/h2-8H,9-10H2,1H3,(H,24,27)(H,25,31)(H,28,29)/b16-7+
• InChIKey: CZDKYWGGWJUGSV-FRKPEAEDSA-N
• XLogP: 3.36
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.19
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (CID 126102594) is 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(3-methylanilino)-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-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(I)cc(Br)c3OCC(=O)O)C2=O)c1.

What is the InChIKey of 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is CZDKYWGGWJUGSV-FRKPEAEDSA-N. The full InChI is InChI=1S/C21H17BrIN3O6/c1-11-3-2-4-14(5-11)24-17(27)9-26-20(30)16(25-21(26)31)7-12-6-13(23)8-15(22)19(12)32-10-18(28)29/h2-8H,9-10H2,1H3,(H,24,27)(H,25,31)(H,28,29)/b16-7+.

What are the key properties of 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?

2-[2-bromo-4-iodo-6-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 614.19 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-iodo-6-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126102594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).