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

C22H20BrN3O7 — CID 126113956

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

2-[5-bromo-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126113956) has the molecular formula C22H20BrN3O7 and a molecular weight of 518.32 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-bromo-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126113956
• Molecular Formula: C22H20BrN3O7
• Molecular Weight: 518.32 g/mol
• Exact Mass: 517.05
• IUPAC Name: 2-[5-bromo-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
• SMILES: COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(Br)cc1OCC(=O)O
• InChI: InChI=1S/C22H20BrN3O7/c1-12-4-3-5-14(6-12)24-19(27)10-26-21(30)16(25-22(26)31)7-13-8-17(32-2)18(9-15(13)23)33-11-20(28)29/h3-9H,10-11H2,1-2H3,(H,24,27)(H,25,31)(H,28,29)/b16-7+
• InChIKey: SFFNWDFLTHDPJC-FRKPEAEDSA-N
• XLogP: 2.76
• 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	518.32
LogP ≤ 5	2.76
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-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[5-bromo-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (CID 126113956) is 2-[5-bromo-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[5-bromo-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[5-bromo-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(Br)cc1OCC(=O)O.

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

The InChIKey is SFFNWDFLTHDPJC-FRKPEAEDSA-N. The full InChI is InChI=1S/C22H20BrN3O7/c1-12-4-3-5-14(6-12)24-19(27)10-26-21(30)16(25-22(26)31)7-13-8-17(32-2)18(9-15(13)23)33-11-20(28)29/h3-9H,10-11H2,1-2H3,(H,24,27)(H,25,31)(H,28,29)/b16-7+.

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

2-[5-bromo-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 518.32 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126113956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).