ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate

C24H23Cl2N3O6 — CID 126254653

About ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate

ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (PubChem CID 126254653) has the molecular formula C24H23Cl2N3O6 and a molecular weight of 520.37 g/mol. Its IUPAC name is ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126254653
• Molecular Formula: C24H23Cl2N3O6
• Molecular Weight: 520.37 g/mol
• Exact Mass: 519.10
• IUPAC Name: ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1Cl
• InChI: InChI=1S/C24H23Cl2N3O6/c1-3-15-7-5-6-8-18(15)27-20(30)12-29-23(32)19(28-24(29)33)11-14-9-16(25)22(17(26)10-14)35-13-21(31)34-4-2/h5-11H,3-4,12-13H2,1-2H3,(H,27,30)(H,28,33)/b19-11+
• InChIKey: KPKZWJQLPZBCBO-YBFXNURJSA-N
• XLogP: 4.03
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.37
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
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 ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (CID 126254653) is ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1Cl.

What is the InChIKey of ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?

The InChIKey is KPKZWJQLPZBCBO-YBFXNURJSA-N. The full InChI is InChI=1S/C24H23Cl2N3O6/c1-3-15-7-5-6-8-18(15)27-20(30)12-29-23(32)19(28-24(29)33)11-14-9-16(25)22(17(26)10-14)35-13-21(31)34-4-2/h5-11H,3-4,12-13H2,1-2H3,(H,27,30)(H,28,33)/b19-11+.

What are the key properties of ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?

ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 520.37 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126254653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).