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

C21H26ClNO6 — CID 59758675

IUPAC[3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(Cl)cc2OC)C(=O)NC12CCC(OC)CC2
InChIInChI=1S/C21H26ClNO6/c1-5-28-20(25)29-18-17(16-12(2)10-13(22)11-15(16)27-4)19(24)23-21(18)8-6-14(26-3)7-9-21/h10-11,14H,5-9H2,1-4H3,(H,23,24)
InChIKeyLMISRLCZGUEMTK-UHFFFAOYSA-N
MW423.89 g/mol
LogP4.00
Rot. Bonds5

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

[3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 59758675) has the molecular formula C21H26ClNO6 and a molecular weight of 423.89 g/mol. Its IUPAC name is [3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID59758675
Molecular FormulaC21H26ClNO6
Molecular Weight423.89 g/mol
Exact Mass423.14
IUPAC Name[3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(Cl)cc2OC)C(=O)NC12CCC(OC)CC2
InChIInChI=1S/C21H26ClNO6/c1-5-28-20(25)29-18-17(16-12(2)10-13(22)11-15(16)27-4)19(24)23-21(18)8-6-14(26-3)7-9-21/h10-11,14H,5-9H2,1-4H3,(H,23,24)
InChIKeyLMISRLCZGUEMTK-UHFFFAOYSA-N
XLogP4.00
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 59758675) is [3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(C)cc(Cl)cc2OC)C(=O)NC12CCC(OC)CC2.
What is the InChIKey of [3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is LMISRLCZGUEMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO6/c1-5-28-20(25)29-18-17(16-12(2)10-13(22)11-15(16)27-4)19(24)23-21(18)8-6-14(26-3)7-9-21/h10-11,14H,5-9H2,1-4H3,(H,23,24).
What are the key properties of [3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 423.89 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 59758675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).