3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione

C20H19NO3 — CID 162408813

IUPAC3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
SMILESCCCC(=O)C1=C(c2ccccc2)C2(C=CC(=O)C=C2)N(C)C1=O
InChIInChI=1S/C20H19NO3/c1-3-7-16(23)17-18(14-8-5-4-6-9-14)20(21(2)19(17)24)12-10-15(22)11-13-20/h4-6,8-13H,3,7H2,1-2H3
InChIKeySHUFHWKKEDOVDH-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.72
Rot. Bonds4

About 3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione

3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione (PubChem CID 162408813) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione.

Molecular Properties

Compound Name3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
PubChem CID162408813
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
SMILESCCCC(=O)C1=C(c2ccccc2)C2(C=CC(=O)C=C2)N(C)C1=O
InChIInChI=1S/C20H19NO3/c1-3-7-16(23)17-18(14-8-5-4-6-9-14)20(21(2)19(17)24)12-10-15(22)11-13-20/h4-6,8-13H,3,7H2,1-2H3
InChIKeySHUFHWKKEDOVDH-UHFFFAOYSA-N
XLogP2.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-heptanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 162408814
1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 122219358
3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one
CID 57343484
1-phenylbutan-1-one
CID 10315
1-(2-phenyl-4-pyridinyl)butan-1-one
CID 44538893
1-phenylbutan-1-one;hydrobromide
CID 139638507
1-(2-bromo-5-phenylphenyl)butan-1-one
CID 83988643
1-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 10943870
methanethiol;1-phenylbutan-1-one
CID 143799522
molecular hydrogen;1-phenylbutan-1-one
CID 142208814
4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one
CID 135058274
4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione
CID 71396675

Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The IUPAC name of 3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione (CID 162408813) is 3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione.
What is the SMILES notation for 3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The canonical SMILES for 3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione is CCCC(=O)C1=C(c2ccccc2)C2(C=CC(=O)C=C2)N(C)C1=O.
What is the InChIKey of 3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The InChIKey is SHUFHWKKEDOVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-7-16(23)17-18(14-8-5-4-6-9-14)20(21(2)19(17)24)12-10-15(22)11-13-20/h4-6,8-13H,3,7H2,1-2H3.
What are the key properties of 3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione?
3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione has a molecular weight of 321.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione is sourced from PubChem (CID 162408813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).