4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate

C50H48F6N2O8 — CID 159878538

About 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate

4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate (PubChem CID 159878538) has the molecular formula C50H48F6N2O8 and a molecular weight of 918.93 g/mol. Its IUPAC name is 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
• PubChem CID: 159878538
• Molecular Formula: C50H48F6N2O8
• Molecular Weight: 918.93 g/mol
• Exact Mass: 918.33
• IUPAC Name: 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
• SMILES: CCN=C=O.CCNC(=O)OC1=C(c2ccc(-c3cccc(C(F)(F)F)c3)cc2C)C(=O)OC12CCCC2.Cc1cc(-c2cccc(C(F)(F)F)c2)ccc1C1=C(O)C2(CCCC2)OC1=O
• InChI: InChI=1S/C25H24F3NO4.C22H19F3O3.C3H5NO/c1-3-29-23(31)32-21-20(22(30)33-24(21)11-4-5-12-24)19-10-9-17(13-15(19)2)16-7-6-8-18(14-16)25(26,27)28;1-13-11-15(14-5-4-6-16(12-14)22(23,24)25)7-8-17(13)18-19(26)21(28-20(18)27)9-2-3-10-21;1-2-4-3-5/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,29,31);4-8,11-12,26H,2-3,9-10H2,1H3;2H2,1H3
• InChIKey: NTFPCSGOZXQYDY-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 140.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.93
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?

The IUPAC name of 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate (CID 159878538) is 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate.

What is the SMILES notation for 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?

The canonical SMILES for 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate is CCN=C=O.CCNC(=O)OC1=C(c2ccc(-c3cccc(C(F)(F)F)c3)cc2C)C(=O)OC12CCCC2.Cc1cc(-c2cccc(C(F)(F)F)c2)ccc1C1=C(O)C2(CCCC2)OC1=O.

What is the InChIKey of 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?

The InChIKey is NTFPCSGOZXQYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4.C22H19F3O3.C3H5NO/c1-3-29-23(31)32-21-20(22(30)33-24(21)11-4-5-12-24)19-10-9-17(13-15(19)2)16-7-6-8-18(14-16)25(26,27)28;1-13-11-15(14-5-4-6-16(12-14)22(23,24)25)7-8-17(13)18-19(26)21(28-20(18)27)9-2-3-10-21;1-2-4-3-5/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,29,31);4-8,11-12,26H,2-3,9-10H2,1H3;2H2,1H3.

What are the key properties of 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?

4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate has a molecular weight of 918.93 g/mol, XLogP of 12.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one;isocyanatoethane;[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate is sourced from PubChem (CID 159878538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).