3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane

C50H46Cl2F6N2O8 — CID 160804957

IUPAC3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)OC1=C(c2cc(Cl)c(-c3cccc(C(F)(F)F)c3)cc2C)C(=O)OC12CCCC2.Cc1cc(-c2cccc(C(F)(F)F)c2)c(Cl)cc1C1=C(O)C2(CCCC2)OC1=O
InChIInChI=1S/C25H23ClF3NO4.C22H18ClF3O3.C3H5NO/c1-3-30-23(32)33-21-20(22(31)34-24(21)9-4-5-10-24)17-13-19(26)18(11-14(17)2)15-7-6-8-16(12-15)25(27,28)29;1-12-9-16(13-5-4-6-14(10-13)22(24,25)26)17(23)11-15(12)18-19(27)21(29-20(18)28)7-2-3-8-21;1-2-4-3-5/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,30,32);4-6,9-11,27H,2-3,7-8H2,1H3;2H2,1H3
InChIKeySDOJHKQTPOYCRO-UHFFFAOYSA-N
MW987.82 g/mol
LogP13.48
Rot. Bonds7

About 3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane

3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane (PubChem CID 160804957) has the molecular formula C50H46Cl2F6N2O8 and a molecular weight of 987.82 g/mol. Its IUPAC name is 3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane.

Molecular Properties

Compound Name3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane
PubChem CID160804957
Molecular FormulaC50H46Cl2F6N2O8
Molecular Weight987.82 g/mol
Exact Mass986.25
IUPAC Name3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)OC1=C(c2cc(Cl)c(-c3cccc(C(F)(F)F)c3)cc2C)C(=O)OC12CCCC2.Cc1cc(-c2cccc(C(F)(F)F)c2)c(Cl)cc1C1=C(O)C2(CCCC2)OC1=O
InChIInChI=1S/C25H23ClF3NO4.C22H18ClF3O3.C3H5NO/c1-3-30-23(32)33-21-20(22(31)34-24(21)9-4-5-10-24)17-13-19(26)18(11-14(17)2)15-7-6-8-16(12-15)25(27,28)29;1-12-9-16(13-5-4-6-14(10-13)22(24,25)26)17(23)11-15(12)18-19(27)21(29-20(18)28)7-2-3-8-21;1-2-4-3-5/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,30,32);4-6,9-11,27H,2-3,7-8H2,1H3;2H2,1H3
InChIKeySDOJHKQTPOYCRO-UHFFFAOYSA-N
XLogP13.48
TPSA140.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.82
LogP ≤ 513.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze 3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane?
The IUPAC name of 3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane (CID 160804957) is 3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane.
What is the SMILES notation for 3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane?
The canonical SMILES for 3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane is CCN=C=O.CCNC(=O)OC1=C(c2cc(Cl)c(-c3cccc(C(F)(F)F)c3)cc2C)C(=O)OC12CCCC2.Cc1cc(-c2cccc(C(F)(F)F)c2)c(Cl)cc1C1=C(O)C2(CCCC2)OC1=O.
What is the InChIKey of 3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane?
The InChIKey is SDOJHKQTPOYCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3NO4.C22H18ClF3O3.C3H5NO/c1-3-30-23(32)33-21-20(22(31)34-24(21)9-4-5-10-24)17-13-19(26)18(11-14(17)2)15-7-6-8-16(12-15)25(27,28)29;1-12-9-16(13-5-4-6-14(10-13)22(24,25)26)17(23)11-15(12)18-19(27)21(29-20(18)28)7-2-3-8-21;1-2-4-3-5/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,30,32);4-6,9-11,27H,2-3,7-8H2,1H3;2H2,1H3.
What are the key properties of 3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane?
3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane has a molecular weight of 987.82 g/mol, XLogP of 13.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[5-chloro-2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane is sourced from PubChem (CID 160804957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).