[3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C21H25Cl2NO5 — CID 59562775

IUPAC[3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(Cl)cc2Cl)C(=O)NC12CCC(OCC)CC2
InChIInChI=1S/C21H25Cl2NO5/c1-4-27-14-6-8-21(9-7-14)18(29-20(26)28-5-2)17(19(25)24-21)16-12(3)10-13(22)11-15(16)23/h10-11,14H,4-9H2,1-3H3,(H,24,25)
InChIKeyQDPPHBARISIXEJ-UHFFFAOYSA-N
MW442.34 g/mol
LogP5.03
Rot. Bonds5

About [3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 59562775) has the molecular formula C21H25Cl2NO5 and a molecular weight of 442.34 g/mol. Its IUPAC name is [3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID59562775
Molecular FormulaC21H25Cl2NO5
Molecular Weight442.34 g/mol
Exact Mass441.11
IUPAC Name[3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(Cl)cc2Cl)C(=O)NC12CCC(OCC)CC2
InChIInChI=1S/C21H25Cl2NO5/c1-4-27-14-6-8-21(9-7-14)18(29-20(26)28-5-2)17(19(25)24-21)16-12(3)10-13(22)11-15(16)23/h10-11,14H,4-9H2,1-3H3,(H,24,25)
InChIKeyQDPPHBARISIXEJ-UHFFFAOYSA-N
XLogP5.03
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 59758675
ethyl [3-(4-methoxy-2,6-dimethylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 59930864
[3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58385708
[8-ethoxy-2-oxo-3-(2,4,5-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 11326976
[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 46186802
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate;ethane
CID 143608016
8-ethoxy-4-hydroxy-3-(2,3,4,6-tetramethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 59562770
ethyl [8-methoxyimino-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 21134203
[3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate
CID 59538258
3-(4-chloro-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 58989225
3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 54704188
[3-(2,5-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 70956410

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 59562775) is [3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(C)cc(Cl)cc2Cl)C(=O)NC12CCC(OCC)CC2.
What is the InChIKey of [3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is QDPPHBARISIXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO5/c1-4-27-14-6-8-21(9-7-14)18(29-20(26)28-5-2)17(19(25)24-21)16-12(3)10-13(22)11-15(16)23/h10-11,14H,4-9H2,1-3H3,(H,24,25).
What are the key properties of [3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 442.34 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 59562775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).