2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

C26H30F3N3O4 — CID 90775843

About 2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (PubChem CID 90775843) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is 2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.

Molecular Properties

• Compound Name: 2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
• PubChem CID: 90775843
• Molecular Formula: C26H30F3N3O4
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.22
• IUPAC Name: 2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
• SMILES: C=CC(=CC(=C)OC(F)(F)F)c1ccc2c(c1)C1(CC(C3CCOC(C)(C)C3)O2)N=C(N)N(C)C1=O
• InChI: InChI=1S/C26H30F3N3O4/c1-6-16(11-15(2)36-26(27,28)29)17-7-8-20-19(12-17)25(22(33)32(5)23(30)31-25)14-21(35-20)18-9-10-34-24(3,4)13-18/h6-8,11-12,18,21H,1-2,9-10,13-14H2,3-5H3,(H2,30,31)
• InChIKey: KOYKAYSDJPSWSS-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 86.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?

The IUPAC name of 2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (CID 90775843) is 2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.

What is the SMILES notation for 2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?

The canonical SMILES for 2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is C=CC(=CC(=C)OC(F)(F)F)c1ccc2c(c1)C1(CC(C3CCOC(C)(C)C3)O2)N=C(N)N(C)C1=O.

What is the InChIKey of 2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?

The InChIKey is KOYKAYSDJPSWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-6-16(11-15(2)36-26(27,28)29)17-7-8-20-19(12-17)25(22(33)32(5)23(30)31-25)14-21(35-20)18-9-10-34-24(3,4)13-18/h6-8,11-12,18,21H,1-2,9-10,13-14H2,3-5H3,(H2,30,31).

What are the key properties of 2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?

2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one has a molecular weight of 505.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-2-(2,2-dimethyloxan-4-yl)-3'-methyl-6-[5-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 90775843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).