4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one

C28H26F6N2O5 — CID 91039668

About 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one

4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one (PubChem CID 91039668) has the molecular formula C28H26F6N2O5 and a molecular weight of 584.51 g/mol. Its IUPAC name is 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one
• PubChem CID: 91039668
• Molecular Formula: C28H26F6N2O5
• Molecular Weight: 584.51 g/mol
• Exact Mass: 584.17
• IUPAC Name: 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one
• SMILES: CCCc1c(OCCCCCn2c(O)cn(-c3cccc(C(F)(F)F)c3)c2=O)ccc2c(C(F)(F)F)cc(=O)oc12
• InChI: InChI=1S/C28H26F6N2O5/c1-2-7-20-22(11-10-19-21(28(32,33)34)15-24(38)41-25(19)20)40-13-5-3-4-12-35-23(37)16-36(26(35)39)18-9-6-8-17(14-18)27(29,30)31/h6,8-11,14-16,37H,2-5,7,12-13H2,1H3
• InChIKey: SWWHDEMVLFSYGX-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one?

The IUPAC name of 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one (CID 91039668) is 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one.

What is the SMILES notation for 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one?

The canonical SMILES for 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one is CCCc1c(OCCCCCn2c(O)cn(-c3cccc(C(F)(F)F)c3)c2=O)ccc2c(C(F)(F)F)cc(=O)oc12.

What is the InChIKey of 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one?

The InChIKey is SWWHDEMVLFSYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2O5/c1-2-7-20-22(11-10-19-21(28(32,33)34)15-24(38)41-25(19)20)40-13-5-3-4-12-35-23(37)16-36(26(35)39)18-9-6-8-17(14-18)27(29,30)31/h6,8-11,14-16,37H,2-5,7,12-13H2,1H3.

What are the key properties of 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one?

4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one has a molecular weight of 584.51 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one is sourced from PubChem (CID 91039668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).