3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane

C42H54Br2N4O6 — CID 158987882

IUPAC3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)OC1=C(c2c(Br)cc(C)cc2CC)C(=O)NC12CCCCC2.CCc1cc(C)cc(Br)c1C1=C(O)C2(CCCCC2)NC1=O
InChIInChI=1S/C21H27BrN2O3.C18H22BrNO2.C3H5NO/c1-4-14-11-13(3)12-15(22)16(14)17-18(27-20(26)23-5-2)21(24-19(17)25)9-7-6-8-10-21;1-3-12-9-11(2)10-13(19)14(12)15-16(21)18(20-17(15)22)7-5-4-6-8-18;1-2-4-3-5/h11-12H,4-10H2,1-3H3,(H,23,26)(H,24,25);9-10,21H,3-8H2,1-2H3,(H,20,22);2H2,1H3
InChIKeyJPUJKTBYMRPKLS-UHFFFAOYSA-N
MW870.72 g/mol
LogP9.37
Rot. Bonds7

About 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane

3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane (PubChem CID 158987882) has the molecular formula C42H54Br2N4O6 and a molecular weight of 870.72 g/mol. Its IUPAC name is 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane.

Molecular Properties

Compound Name3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane
PubChem CID158987882
Molecular FormulaC42H54Br2N4O6
Molecular Weight870.72 g/mol
Exact Mass868.24
IUPAC Name3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)OC1=C(c2c(Br)cc(C)cc2CC)C(=O)NC12CCCCC2.CCc1cc(C)cc(Br)c1C1=C(O)C2(CCCCC2)NC1=O
InChIInChI=1S/C21H27BrN2O3.C18H22BrNO2.C3H5NO/c1-4-14-11-13(3)12-15(22)16(14)17-18(27-20(26)23-5-2)21(24-19(17)25)9-7-6-8-10-21;1-3-12-9-11(2)10-13(19)14(12)15-16(21)18(20-17(15)22)7-5-4-6-8-18;1-2-4-3-5/h11-12H,4-10H2,1-3H3,(H,23,26)(H,24,25);9-10,21H,3-8H2,1-2H3,(H,20,22);2H2,1H3
InChIKeyJPUJKTBYMRPKLS-UHFFFAOYSA-N
XLogP9.37
TPSA146.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.72
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane with MolForge

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Related Compounds

[3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
CID 59030299
3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one
CID 59533771
4-hydroxy-5-(methoxymethyl)-5-methyl-3-(2,4,6-trimethylphenyl)-1H-pyrrol-2-one;isocyanatoethane;[2-(methoxymethyl)-2-methyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] N-ethylcarbamate
CID 158197175
3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate
CID 158709333
[3-(4-ethoxy-2-methylphenyl)-2-oxo-1-azaspiro[4.6]undec-3-en-4-yl] N-ethylcarbamate
CID 59930875
3-(2,6-diethyl-4-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride;chloride
CID 160950378
[3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
CID 59030292
3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 70331758
[4-(2-bromo-6-ethyl-4-methylphenyl)-2-cyclopropyl-2-methyl-5-oxo-1H-pyrrol-3-yl] N,N-dimethylcarbamate
CID 58971863
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
8-ethyl-3-(2-ethyl-4,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 76853144
3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 58989234

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane?
The IUPAC name of 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane (CID 158987882) is 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane.
What is the SMILES notation for 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane?
The canonical SMILES for 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane is CCN=C=O.CCNC(=O)OC1=C(c2c(Br)cc(C)cc2CC)C(=O)NC12CCCCC2.CCc1cc(C)cc(Br)c1C1=C(O)C2(CCCCC2)NC1=O.
What is the InChIKey of 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane?
The InChIKey is JPUJKTBYMRPKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O3.C18H22BrNO2.C3H5NO/c1-4-14-11-13(3)12-15(22)16(14)17-18(27-20(26)23-5-2)21(24-19(17)25)9-7-6-8-10-21;1-3-12-9-11(2)10-13(19)14(12)15-16(21)18(20-17(15)22)7-5-4-6-8-18;1-2-4-3-5/h11-12H,4-10H2,1-3H3,(H,23,26)(H,24,25);9-10,21H,3-8H2,1-2H3,(H,20,22);2H2,1H3.
What are the key properties of 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane?
3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane has a molecular weight of 870.72 g/mol, XLogP of 9.37, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane is sourced from PubChem (CID 158987882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).