[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate

C20H25ClN2O6 — CID 8942077

About [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate

[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate (PubChem CID 8942077) has the molecular formula C20H25ClN2O6 and a molecular weight of 424.88 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
• PubChem CID: 8942077
• Molecular Formula: C20H25ClN2O6
• Molecular Weight: 424.88 g/mol
• Exact Mass: 424.14
• IUPAC Name: [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N2CCNC2=O)cc(Cl)c1OCC(C)C
• InChI: InChI=1S/C20H25ClN2O6/c1-12(2)11-28-18-15(21)9-14(10-16(18)27-4)5-6-17(24)29-13(3)19(25)23-8-7-22-20(23)26/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H,22,26)/b6-5+/t13-/m0/s1
• InChIKey: YTEDWWBWKNFJSJ-GFUIURDCSA-N
• XLogP: 2.88
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.88
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?

The IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate (CID 8942077) is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate.

What is the SMILES notation for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?

The canonical SMILES for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N2CCNC2=O)cc(Cl)c1OCC(C)C.

What is the InChIKey of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?

The InChIKey is YTEDWWBWKNFJSJ-GFUIURDCSA-N. The full InChI is InChI=1S/C20H25ClN2O6/c1-12(2)11-28-18-15(21)9-14(10-16(18)27-4)5-6-17(24)29-13(3)19(25)23-8-7-22-20(23)26/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H,22,26)/b6-5+/t13-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?

[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate has a molecular weight of 424.88 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 8942077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).