methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate

C28H32F4N2O4 — CID 10414812

About methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate

methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate (PubChem CID 10414812) has the molecular formula C28H32F4N2O4 and a molecular weight of 536.57 g/mol. Its IUPAC name is methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate.

Molecular Properties

• Compound Name: methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate
• PubChem CID: 10414812
• Molecular Formula: C28H32F4N2O4
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.23
• IUPAC Name: methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate
• SMILES: COC(=O)CCC(F)(F)CCCN1C(=O)N(Cc2ccccc2)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
• InChI: InChI=1S/C28H32F4N2O4/c1-38-25(36)15-17-27(29,30)16-8-18-34-23(20-33(26(34)37)19-21-9-4-2-5-10-21)13-14-24(35)28(31,32)22-11-6-3-7-12-22/h2-7,9-14,23-24,35H,8,15-20H2,1H3/b14-13+/t23-,24?/m0/s1
• InChIKey: OASGISSZOVKNAV-DRKBRKHSSA-N
• XLogP: 5.37
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate?

The IUPAC name of methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate (CID 10414812) is methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate.

What is the SMILES notation for methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate?

The canonical SMILES for methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate is COC(=O)CCC(F)(F)CCCN1C(=O)N(Cc2ccccc2)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1.

What is the InChIKey of methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate?

The InChIKey is OASGISSZOVKNAV-DRKBRKHSSA-N. The full InChI is InChI=1S/C28H32F4N2O4/c1-38-25(36)15-17-27(29,30)16-8-18-34-23(20-33(26(34)37)19-21-9-4-2-5-10-21)13-14-24(35)28(31,32)22-11-6-3-7-12-22/h2-7,9-14,23-24,35H,8,15-20H2,1H3/b14-13+/t23-,24?/m0/s1.

What are the key properties of methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate?

methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate has a molecular weight of 536.57 g/mol, XLogP of 5.37, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-4,4-difluoroheptanoate is sourced from PubChem (CID 10414812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).