[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate

C25H27N3O6 — CID 55524612

About [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate (PubChem CID 55524612) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate.

Molecular Properties

• Compound Name: [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
• PubChem CID: 55524612
• Molecular Formula: C25H27N3O6
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.19
• IUPAC Name: [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
• SMILES: CCC1(c2ccccc2)NC(=O)N(CC(=O)OC(C)C(=O)NC2CCOc3ccccc32)C1=O
• InChI: InChI=1S/C25H27N3O6/c1-3-25(17-9-5-4-6-10-17)23(31)28(24(32)27-25)15-21(29)34-16(2)22(30)26-19-13-14-33-20-12-8-7-11-18(19)20/h4-12,16,19H,3,13-15H2,1-2H3,(H,26,30)(H,27,32)
• InChIKey: LGVKUTAJNUVUNS-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate?

The IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate (CID 55524612) is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate.

What is the SMILES notation for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate?

The canonical SMILES for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate is CCC1(c2ccccc2)NC(=O)N(CC(=O)OC(C)C(=O)NC2CCOc3ccccc32)C1=O.

What is the InChIKey of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate?

The InChIKey is LGVKUTAJNUVUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-3-25(17-9-5-4-6-10-17)23(31)28(24(32)27-25)15-21(29)34-16(2)22(30)26-19-13-14-33-20-12-8-7-11-18(19)20/h4-12,16,19H,3,13-15H2,1-2H3,(H,26,30)(H,27,32).

What are the key properties of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate?

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate has a molecular weight of 465.51 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate is sourced from PubChem (CID 55524612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).