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

C36H38Br2Cl2N2O10 — CID 160613537

IUPAC3-(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
SMILESCCN=C=O.CCNC(=O)OC1=C(c2cc(C)c(Br)cc2Cl)C(=O)OC12CCCOC2.Cc1cc(C2=C(O)C3(CCCOC3)OC2=O)c(Cl)cc1Br
InChIInChI=1S/C18H19BrClNO5.C15H14BrClO4.C3H5NO/c1-3-21-17(23)25-15-14(11-7-10(2)12(19)8-13(11)20)16(22)26-18(15)5-4-6-24-9-18;1-8-5-9(11(17)6-10(8)16)12-13(18)15(21-14(12)19)3-2-4-20-7-15;1-2-4-3-5/h7-8H,3-6,9H2,1-2H3,(H,21,23);5-6,18H,2-4,7H2,1H3;2H2,1H3
InChIKeyRFUCMEFSUWNEPC-UHFFFAOYSA-N
MW889.42 g/mol
LogP8.10
Rot. Bonds5

About 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

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 (PubChem CID 160613537) has the molecular formula C36H38Br2Cl2N2O10 and a molecular weight of 889.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID160613537
Molecular FormulaC36H38Br2Cl2N2O10
Molecular Weight889.42 g/mol
Exact Mass886.03
IUPAC Name3-(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
SMILESCCN=C=O.CCNC(=O)OC1=C(c2cc(C)c(Br)cc2Cl)C(=O)OC12CCCOC2.Cc1cc(C2=C(O)C3(CCCOC3)OC2=O)c(Cl)cc1Br
InChIInChI=1S/C18H19BrClNO5.C15H14BrClO4.C3H5NO/c1-3-21-17(23)25-15-14(11-7-10(2)12(19)8-13(11)20)16(22)26-18(15)5-4-6-24-9-18;1-8-5-9(11(17)6-10(8)16)12-13(18)15(21-14(12)19)3-2-4-20-7-15;1-2-4-3-5/h7-8H,3-6,9H2,1-2H3,(H,21,23);5-6,18H,2-4,7H2,1H3;2H2,1H3
InChIKeyRFUCMEFSUWNEPC-UHFFFAOYSA-N
XLogP8.10
TPSA159.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.42
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(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 with MolForge

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Related Compounds

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
[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
CID 161078914
3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 59159669
3-(2,4-dichlorophenyl)-4-hydroxy-1,8,12-trioxaspiro[4.9]tetradec-3-en-2-one
CID 143282222
3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 59159696
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-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide
CID 59159723
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
3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 70331758
[3-(2,4-dichlorophenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 66797755
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one
CID 67378761
[3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] ethyl carbonate
CID 59030264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN=C=O.CCNC(=O)OC1=C(c2cc(C)c(Br)cc2Cl)C(=O)OC12CCCOC2.Cc1cc(C2=C(O)C3(CCCOC3)OC2=O)c(Cl)cc1Br.
What is the InChIKey of 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?
The InChIKey is RFUCMEFSUWNEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClNO5.C15H14BrClO4.C3H5NO/c1-3-21-17(23)25-15-14(11-7-10(2)12(19)8-13(11)20)16(22)26-18(15)5-4-6-24-9-18;1-8-5-9(11(17)6-10(8)16)12-13(18)15(21-14(12)19)3-2-4-20-7-15;1-2-4-3-5/h7-8H,3-6,9H2,1-2H3,(H,21,23);5-6,18H,2-4,7H2,1H3;2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 889.42 g/mol, XLogP of 8.10, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160613537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).