ethyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate

C24H24ClN3O8 — CID 126241535

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

ethyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (PubChem CID 126241535) has the molecular formula C24H24ClN3O8 and a molecular weight of 517.92 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126241535
• Molecular Formula: C24H24ClN3O8
• Molecular Weight: 517.92 g/mol
• Exact Mass: 517.13
• IUPAC Name: ethyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC
• InChI: InChI=1S/C24H24ClN3O8/c1-4-35-21(30)13-36-22-15(25)9-14(11-19(22)34-3)10-17-23(31)28(24(32)27-17)12-20(29)26-16-7-5-6-8-18(16)33-2/h5-11H,4,12-13H2,1-3H3,(H,26,29)(H,27,32)/b17-10+
• InChIKey: OVSREVXIJNDNSK-LICLKQGHSA-N
• XLogP: 2.83
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.92
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-chloro-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (CID 126241535) is ethyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC.

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

The InChIKey is OVSREVXIJNDNSK-LICLKQGHSA-N. The full InChI is InChI=1S/C24H24ClN3O8/c1-4-35-21(30)13-36-22-15(25)9-14(11-19(22)34-3)10-17-23(31)28(24(32)27-17)12-20(29)26-16-7-5-6-8-18(16)33-2/h5-11H,4,12-13H2,1-3H3,(H,26,29)(H,27,32)/b17-10+.

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

ethyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 517.92 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126241535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).