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

C25H25NO4 — CID 57413631

IUPAC[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-phenylacetate
SMILESCc1ccc(C)c(C2=C(OC(=O)Cc3ccccc3)C3(CCC(=O)CC3)NC2=O)c1
InChIInChI=1S/C25H25NO4/c1-16-8-9-17(2)20(14-16)22-23(30-21(28)15-18-6-4-3-5-7-18)25(26-24(22)29)12-10-19(27)11-13-25/h3-9,14H,10-13,15H2,1-2H3,(H,26,29)
InChIKeyXCRWQXVODYMJLJ-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.81
Rot. Bonds4

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

[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-phenylacetate (PubChem CID 57413631) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-phenylacetate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-phenylacetate
PubChem CID57413631
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-phenylacetate
SMILESCc1ccc(C)c(C2=C(OC(=O)Cc3ccccc3)C3(CCC(=O)CC3)NC2=O)c1
InChIInChI=1S/C25H25NO4/c1-16-8-9-17(2)20(14-16)22-23(30-21(28)15-18-6-4-3-5-7-18)25(26-24(22)29)12-10-19(27)11-13-25/h3-9,14H,10-13,15H2,1-2H3,(H,26,29)
InChIKeyXCRWQXVODYMJLJ-UHFFFAOYSA-N
XLogP3.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-phenylacetate?
The IUPAC name of [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-phenylacetate (CID 57413631) is [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-phenylacetate.
What is the SMILES notation for [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-phenylacetate?
The canonical SMILES for [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-phenylacetate is Cc1ccc(C)c(C2=C(OC(=O)Cc3ccccc3)C3(CCC(=O)CC3)NC2=O)c1.
What is the InChIKey of [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-phenylacetate?
The InChIKey is XCRWQXVODYMJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-16-8-9-17(2)20(14-16)22-23(30-21(28)15-18-6-4-3-5-7-18)25(26-24(22)29)12-10-19(27)11-13-25/h3-9,14H,10-13,15H2,1-2H3,(H,26,29).
What are the key properties of [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-phenylacetate?
[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-phenylacetate has a molecular weight of 403.48 g/mol, XLogP of 3.81, 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-phenylacetate is sourced from PubChem (CID 57413631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).