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

C38H52N4O8 — CID 158197175

IUPAC4-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
SMILESCCN=C=O.CCNC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC1(C)COC.COCC1(C)NC(=O)C(c2c(C)cc(C)cc2C)=C1O
InChIInChI=1S/C19H26N2O4.C16H21NO3.C3H5NO/c1-7-20-18(23)25-16-15(17(22)21-19(16,5)10-24-6)14-12(3)8-11(2)9-13(14)4;1-9-6-10(2)12(11(3)7-9)13-14(18)16(4,8-20-5)17-15(13)19;1-2-4-3-5/h8-9H,7,10H2,1-6H3,(H,20,23)(H,21,22);6-7,18H,8H2,1-5H3,(H,17,19);2H2,1H3
InChIKeyGAMCMFMCMLVSEV-UHFFFAOYSA-N
MW692.85 g/mol
LogP5.36
Rot. Bonds9

About 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

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 (PubChem CID 158197175) has the molecular formula C38H52N4O8 and a molecular weight of 692.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158197175
Molecular FormulaC38H52N4O8
Molecular Weight692.85 g/mol
Exact Mass692.38
IUPAC Name4-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
SMILESCCN=C=O.CCNC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC1(C)COC.COCC1(C)NC(=O)C(c2c(C)cc(C)cc2C)=C1O
InChIInChI=1S/C19H26N2O4.C16H21NO3.C3H5NO/c1-7-20-18(23)25-16-15(17(22)21-19(16,5)10-24-6)14-12(3)8-11(2)9-13(14)4;1-9-6-10(2)12(11(3)7-9)13-14(18)16(4,8-20-5)17-15(13)19;1-2-4-3-5/h8-9H,7,10H2,1-6H3,(H,20,23)(H,21,22);6-7,18H,8H2,1-5H3,(H,17,19);2H2,1H3
InChIKeyGAMCMFMCMLVSEV-UHFFFAOYSA-N
XLogP5.36
TPSA164.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate
CID 24826021
[3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
CID 59030299
[2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate
CID 12044620
[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
CID 161078914
3-(2,4-dichlorophenyl)-4-hydroxy-5,5,6,6-tetramethylpyran-2-one;[5-(2,4-dichlorophenyl)-2,2,3,3-tetramethyl-6-oxopyran-4-yl] N-ethylcarbamate;isocyanatoethane
CID 162253720
3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one
CID 54716251
ethyl [8-methoxyimino-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 21134203
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
3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-1,9-dioxaspiro[4.5]dec-3-en-2-one;[3-(4-bromo-2-chloro-5-methylphenyl)-2-oxo-1,9-dioxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane
CID 160613537
4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-5-propan-2-yl-1H-pyrrol-2-one
CID 59930872
8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate
CID 157421991

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN=C=O.CCNC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC1(C)COC.COCC1(C)NC(=O)C(c2c(C)cc(C)cc2C)=C1O.
What is the InChIKey of 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?
The InChIKey is GAMCMFMCMLVSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4.C16H21NO3.C3H5NO/c1-7-20-18(23)25-16-15(17(22)21-19(16,5)10-24-6)14-12(3)8-11(2)9-13(14)4;1-9-6-10(2)12(11(3)7-9)13-14(18)16(4,8-20-5)17-15(13)19;1-2-4-3-5/h8-9H,7,10H2,1-6H3,(H,20,23)(H,21,22);6-7,18H,8H2,1-5H3,(H,17,19);2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 692.85 g/mol, XLogP of 5.36, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158197175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).