8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione

C20H26ClNO3 — CID 67438847

IUPAC8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione
SMILESCCCCOC1CCC2(C1)NC(=O)C(c1c(C)cc(Cl)cc1C)C2=O
InChIInChI=1S/C20H26ClNO3/c1-4-5-8-25-15-6-7-20(11-15)18(23)17(19(24)22-20)16-12(2)9-14(21)10-13(16)3/h9-10,15,17H,4-8,11H2,1-3H3,(H,22,24)
InChIKeyMZEHVCTUXZHHQS-UHFFFAOYSA-N
MW363.89 g/mol
LogP3.85
Rot. Bonds5

About 8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione

8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione (PubChem CID 67438847) has the molecular formula C20H26ClNO3 and a molecular weight of 363.89 g/mol. Its IUPAC name is 8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione
PubChem CID67438847
Molecular FormulaC20H26ClNO3
Molecular Weight363.89 g/mol
Exact Mass363.16
IUPAC Name8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione
SMILESCCCCOC1CCC2(C1)NC(=O)C(c1c(C)cc(Cl)cc1C)C2=O
InChIInChI=1S/C20H26ClNO3/c1-4-5-8-25-15-6-7-20(11-15)18(23)17(19(24)22-20)16-12(2)9-14(21)10-13(16)3/h9-10,15,17H,4-8,11H2,1-3H3,(H,22,24)
InChIKeyMZEHVCTUXZHHQS-UHFFFAOYSA-N
XLogP3.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione (CID 67438847) is 8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione is CCCCOC1CCC2(C1)NC(=O)C(c1c(C)cc(Cl)cc1C)C2=O.
What is the InChIKey of 8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione?
The InChIKey is MZEHVCTUXZHHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO3/c1-4-5-8-25-15-6-7-20(11-15)18(23)17(19(24)22-20)16-12(2)9-14(21)10-13(16)3/h9-10,15,17H,4-8,11H2,1-3H3,(H,22,24).
What are the key properties of 8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione?
8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione has a molecular weight of 363.89 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-3-(4-chloro-2,6-dimethylphenyl)-1-azaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 67438847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).