3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

C30H28ClN3O7 — CID 126244736

About 3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126244736) has the molecular formula C30H28ClN3O7 and a molecular weight of 578.02 g/mol. Its IUPAC name is 3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126244736
• Molecular Formula: C30H28ClN3O7
• Molecular Weight: 578.02 g/mol
• Exact Mass: 577.16
• IUPAC Name: 3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C30H28ClN3O7/c1-3-20-9-5-6-11-23(20)32-26(35)16-34-28(36)24(33-30(34)39)14-19-13-22(31)27(25(15-19)40-4-2)41-17-18-8-7-10-21(12-18)29(37)38/h5-15H,3-4,16-17H2,1-2H3,(H,32,35)(H,33,39)(H,37,38)/b24-14+
• InChIKey: AVSYZJCJONEKFJ-ZVHZXABRSA-N
• XLogP: 5.11
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.02
LogP ≤ 5	5.11
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 3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126244736) is 3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is AVSYZJCJONEKFJ-ZVHZXABRSA-N. The full InChI is InChI=1S/C30H28ClN3O7/c1-3-20-9-5-6-11-23(20)32-26(35)16-34-28(36)24(33-30(34)39)14-19-13-22(31)27(25(15-19)40-4-2)41-17-18-8-7-10-21(12-18)29(37)38/h5-15H,3-4,16-17H2,1-2H3,(H,32,35)(H,33,39)(H,37,38)/b24-14+.

What are the key properties of 3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 578.02 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-6-ethoxy-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126244736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).