[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate

C41H50ClN3O8 — CID 44828542

About [2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate

[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate (PubChem CID 44828542) has the molecular formula C41H50ClN3O8 and a molecular weight of 748.32 g/mol. Its IUPAC name is [2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate.

Molecular Properties

• Compound Name: [2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate
• PubChem CID: 44828542
• Molecular Formula: C41H50ClN3O8
• Molecular Weight: 748.32 g/mol
• Exact Mass: 747.33
• IUPAC Name: [2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate
• SMILES: CCCCCCCC(CCC(Cl)C(C(=O)c1ccc(OC)cc1)N1C(=O)C(OCC)N(Cc2ccccc2)C1=O)OC(=O)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C41H50ClN3O8/c1-4-6-7-8-15-20-33(53-36(47)27-35(46)43-31-18-13-10-14-19-31)25-26-34(42)37(38(48)30-21-23-32(51-3)24-22-30)45-39(49)40(52-5-2)44(41(45)50)28-29-16-11-9-12-17-29/h9-14,16-19,21-24,33-34,37,40H,4-8,15,20,25-28H2,1-3H3,(H,43,46)
• InChIKey: LLEJODSORPXJTJ-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.32
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate?

The IUPAC name of [2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate (CID 44828542) is [2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate.

What is the SMILES notation for [2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate?

The canonical SMILES for [2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate is CCCCCCCC(CCC(Cl)C(C(=O)c1ccc(OC)cc1)N1C(=O)C(OCC)N(Cc2ccccc2)C1=O)OC(=O)CC(=O)Nc1ccccc1.

What is the InChIKey of [2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate?

The InChIKey is LLEJODSORPXJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50ClN3O8/c1-4-6-7-8-15-20-33(53-36(47)27-35(46)43-31-18-13-10-14-19-31)25-26-34(42)37(38(48)30-21-23-32(51-3)24-22-30)45-39(49)40(52-5-2)44(41(45)50)28-29-16-11-9-12-17-29/h9-14,16-19,21-24,33-34,37,40H,4-8,15,20,25-28H2,1-3H3,(H,43,46).

What are the key properties of [2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate?

[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate has a molecular weight of 748.32 g/mol, XLogP of 7.76, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-chloro-1-(4-methoxyphenyl)-1-oxotridecan-6-yl] 3-anilino-3-oxopropanoate is sourced from PubChem (CID 44828542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).