3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane

C52H56F2N2O8 — CID 161308635

IUPAC3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)OC1=C(c2c(CC)ccc(-c3ccc(F)cc3)c2C)C(=O)OC12CCCC2.CCc1ccc(-c2ccc(F)cc2)c(C)c1C1=C(O)C2(CCCC2)OC1=O
InChIInChI=1S/C26H28FNO4.C23H23FO3.C3H5NO/c1-4-17-10-13-20(18-8-11-19(27)12-9-18)16(3)21(17)22-23(31-25(30)28-5-2)26(32-24(22)29)14-6-7-15-26;1-3-15-8-11-18(16-6-9-17(24)10-7-16)14(2)19(15)20-21(25)23(27-22(20)26)12-4-5-13-23;1-2-4-3-5/h8-13H,4-7,14-15H2,1-3H3,(H,28,30);6-11,25H,3-5,12-13H2,1-2H3;2H2,1H3
InChIKeyVIPCAMHHESUOKT-UHFFFAOYSA-N
MW875.02 g/mol
LogP11.53
Rot. Bonds9

About 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane

3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane (PubChem CID 161308635) has the molecular formula C52H56F2N2O8 and a molecular weight of 875.02 g/mol. Its IUPAC name is 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane.

Molecular Properties

Compound Name3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane
PubChem CID161308635
Molecular FormulaC52H56F2N2O8
Molecular Weight875.02 g/mol
Exact Mass874.40
IUPAC Name3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)OC1=C(c2c(CC)ccc(-c3ccc(F)cc3)c2C)C(=O)OC12CCCC2.CCc1ccc(-c2ccc(F)cc2)c(C)c1C1=C(O)C2(CCCC2)OC1=O
InChIInChI=1S/C26H28FNO4.C23H23FO3.C3H5NO/c1-4-17-10-13-20(18-8-11-19(27)12-9-18)16(3)21(17)22-23(31-25(30)28-5-2)26(32-24(22)29)14-6-7-15-26;1-3-15-8-11-18(16-6-9-17(24)10-7-16)14(2)19(15)20-21(25)23(27-22(20)26)12-4-5-13-23;1-2-4-3-5/h8-13H,4-7,14-15H2,1-3H3,(H,28,30);6-11,25H,3-5,12-13H2,1-2H3;2H2,1H3
InChIKeyVIPCAMHHESUOKT-UHFFFAOYSA-N
XLogP11.53
TPSA140.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.02
LogP ≤ 511.53
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-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-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-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane?
The IUPAC name of 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane (CID 161308635) is 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane.
What is the SMILES notation for 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane?
The canonical SMILES for 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane is CCN=C=O.CCNC(=O)OC1=C(c2c(CC)ccc(-c3ccc(F)cc3)c2C)C(=O)OC12CCCC2.CCc1ccc(-c2ccc(F)cc2)c(C)c1C1=C(O)C2(CCCC2)OC1=O.
What is the InChIKey of 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane?
The InChIKey is VIPCAMHHESUOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4.C23H23FO3.C3H5NO/c1-4-17-10-13-20(18-8-11-19(27)12-9-18)16(3)21(17)22-23(31-25(30)28-5-2)26(32-24(22)29)14-6-7-15-26;1-3-15-8-11-18(16-6-9-17(24)10-7-16)14(2)19(15)20-21(25)23(27-22(20)26)12-4-5-13-23;1-2-4-3-5/h8-13H,4-7,14-15H2,1-3H3,(H,28,30);6-11,25H,3-5,12-13H2,1-2H3;2H2,1H3.
What are the key properties of 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane?
3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane has a molecular weight of 875.02 g/mol, XLogP of 11.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one;[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate;isocyanatoethane is sourced from PubChem (CID 161308635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).