[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate

C26H27NO4 — CID 57413632

IUPAC[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)OC2=C(c3cc(C)ccc3C)C(=O)NC23CCC(=O)CC3)cc1
InChIInChI=1S/C26H27NO4/c1-16-5-8-19(9-6-16)15-22(29)31-24-23(21-14-17(2)4-7-18(21)3)25(30)27-26(24)12-10-20(28)11-13-26/h4-9,14H,10-13,15H2,1-3H3,(H,27,30)
InChIKeyFNDSDRBUHMSEBI-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.12
Rot. Bonds4

About [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate

[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate (PubChem CID 57413632) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate
PubChem CID57413632
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)OC2=C(c3cc(C)ccc3C)C(=O)NC23CCC(=O)CC3)cc1
InChIInChI=1S/C26H27NO4/c1-16-5-8-19(9-6-16)15-22(29)31-24-23(21-14-17(2)4-7-18(21)3)25(30)27-26(24)12-10-20(28)11-13-26/h4-9,14H,10-13,15H2,1-3H3,(H,27,30)
InChIKeyFNDSDRBUHMSEBI-UHFFFAOYSA-N
XLogP4.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate with MolForge

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Related Compounds

Spirotetramat-oxo-enol
CID 139597055
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-phenylacetate
CID 57413631
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(2,5-dimethylphenyl)acetate
CID 57413633
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 57413634
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate
CID 57413635
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(2,4,6-trimethylphenyl)acetate
CID 76307899
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-bromophenyl)acetate
CID 76307907
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-fluorophenyl)acetate
CID 76311480
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(3-chlorophenyl)acetate
CID 76311484
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(3,4-dichlorophenyl)acetate
CID 76311485
[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] (E)-but-2-enoate
CID 76311486
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylbenzoate
CID 76311487

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate?
The IUPAC name of [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate (CID 57413632) is [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate.
What is the SMILES notation for [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate?
The canonical SMILES for [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate is Cc1ccc(CC(=O)OC2=C(c3cc(C)ccc3C)C(=O)NC23CCC(=O)CC3)cc1.
What is the InChIKey of [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate?
The InChIKey is FNDSDRBUHMSEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-16-5-8-19(9-6-16)15-22(29)31-24-23(21-14-17(2)4-7-18(21)3)25(30)27-26(24)12-10-20(28)11-13-26/h4-9,14H,10-13,15H2,1-3H3,(H,27,30).
What are the key properties of [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate?
[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate has a molecular weight of 417.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-methylphenyl)acetate is sourced from PubChem (CID 57413632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).