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

C36H42Cl4N2O8 — CID 162253720

IUPAC3-(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
SMILESCC1(C)OC(=O)C(c2ccc(Cl)cc2Cl)=C(O)C1(C)C.CCN=C=O.CCNC(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC(C)(C)C1(C)C
InChIInChI=1S/C18H21Cl2NO4.C15H16Cl2O3.C3H5NO/c1-6-21-16(23)24-14-13(11-8-7-10(19)9-12(11)20)15(22)25-18(4,5)17(14,2)3;1-14(2)12(18)11(13(19)20-15(14,3)4)9-6-5-8(16)7-10(9)17;1-2-4-3-5/h7-9H,6H2,1-5H3,(H,21,23);5-7,18H,1-4H3;2H2,1H3
InChIKeyZYIABRAFYMBVGX-UHFFFAOYSA-N
MW772.55 g/mol
LogP9.78
Rot. Bonds5

About 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

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 (PubChem CID 162253720) has the molecular formula C36H42Cl4N2O8 and a molecular weight of 772.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID162253720
Molecular FormulaC36H42Cl4N2O8
Molecular Weight772.55 g/mol
Exact Mass770.17
IUPAC Name3-(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
SMILESCC1(C)OC(=O)C(c2ccc(Cl)cc2Cl)=C(O)C1(C)C.CCN=C=O.CCNC(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC(C)(C)C1(C)C
InChIInChI=1S/C18H21Cl2NO4.C15H16Cl2O3.C3H5NO/c1-6-21-16(23)24-14-13(11-8-7-10(19)9-12(11)20)15(22)25-18(4,5)17(14,2)3;1-14(2)12(18)11(13(19)20-15(14,3)4)9-6-5-8(16)7-10(9)17;1-2-4-3-5/h7-9H,6H2,1-5H3,(H,21,23);5-7,18H,1-4H3;2H2,1H3
InChIKeyZYIABRAFYMBVGX-UHFFFAOYSA-N
XLogP9.78
TPSA140.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.55
LogP ≤ 59.78
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-(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 with MolForge

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Related Compounds

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
[3-(2,4-dichlorophenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 66797755
3-(2,4-dichlorophenyl)-4-hydroxy-1,8,12-trioxaspiro[4.9]tetradec-3-en-2-one
CID 143282222
acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate
CID 161012729
[4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 139859772
3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane
CID 161184617
butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 141491395
[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
CID 139859676
1,2-dichlorobenzene;ethyl N-ethylcarbamate
CID 174679223
3-(2,5-dichlorophenyl)-4-hydroxy-5-methyl-5-phenylfuran-2-one
CID 54721464
5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid
CID 141385266
4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 58515843

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC(=O)C(c2ccc(Cl)cc2Cl)=C(O)C1(C)C.CCN=C=O.CCNC(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC(C)(C)C1(C)C.
What is the InChIKey of 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?
The InChIKey is ZYIABRAFYMBVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO4.C15H16Cl2O3.C3H5NO/c1-6-21-16(23)24-14-13(11-8-7-10(19)9-12(11)20)15(22)25-18(4,5)17(14,2)3;1-14(2)12(18)11(13(19)20-15(14,3)4)9-6-5-8(16)7-10(9)17;1-2-4-3-5/h7-9H,6H2,1-5H3,(H,21,23);5-7,18H,1-4H3;2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 772.55 g/mol, XLogP of 9.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162253720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).