[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C26H29ClN2O5 — CID 46186802

IUPAC[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(-c3ccc(Cl)cc3)cc2C)C(=O)NC12CCN(OC)CC2
InChIInChI=1S/C26H29ClN2O5/c1-5-33-25(31)34-23-22(24(30)28-26(23)10-12-29(32-4)13-11-26)21-16(2)14-19(15-17(21)3)18-6-8-20(27)9-7-18/h6-9,14-15H,5,10-13H2,1-4H3,(H,28,30)
InChIKeyGEQKPFVOSRLRDC-UHFFFAOYSA-N
MW484.98 g/mol
LogP5.03
Rot. Bonds5

About [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 46186802) has the molecular formula C26H29ClN2O5 and a molecular weight of 484.98 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID46186802
Molecular FormulaC26H29ClN2O5
Molecular Weight484.98 g/mol
Exact Mass484.18
IUPAC Name[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(-c3ccc(Cl)cc3)cc2C)C(=O)NC12CCN(OC)CC2
InChIInChI=1S/C26H29ClN2O5/c1-5-33-25(31)34-23-22(24(30)28-26(23)10-12-29(32-4)13-11-26)21-16(2)14-19(15-17(21)3)18-6-8-20(27)9-7-18/h6-9,14-15H,5,10-13H2,1-4H3,(H,28,30)
InChIKeyGEQKPFVOSRLRDC-UHFFFAOYSA-N
XLogP5.03
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58031268
[3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 59758675
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate
CID 58031266
[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58537978
[4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate
CID 24826021
[3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 59562775
ethyl [3-(4-methoxy-2,6-dimethylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 59930864
ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate
CID 142800816
[3-(2,6-dimethyl-4-propan-2-ylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
CID 143985864
ethyl [8-methoxyimino-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 21134203
[2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate
CID 21304650
ethyl [8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 66793895

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [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) is [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(C)cc(-c3ccc(Cl)cc3)cc2C)C(=O)NC12CCN(OC)CC2.
What is the InChIKey of [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is GEQKPFVOSRLRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5/c1-5-33-25(31)34-23-22(24(30)28-26(23)10-12-29(32-4)13-11-26)21-16(2)14-19(15-17(21)3)18-6-8-20(27)9-7-18/h6-9,14-15H,5,10-13H2,1-4H3,(H,28,30).
What are the key properties of [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 484.98 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 46186802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).