3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione

C18H20Cl3NO3 — CID 59792067

IUPAC3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
SMILESCOC1CCC2(CC1)NC(=O)C(Cl)(c1c(C)cc(Cl)c(Cl)c1C)C2=O
InChIInChI=1S/C18H20Cl3NO3/c1-9-8-12(19)14(20)10(2)13(9)18(21)15(23)17(22-16(18)24)6-4-11(25-3)5-7-17/h8,11H,4-7H2,1-3H3,(H,22,24)
InChIKeyOKXLCXKFHURGET-UHFFFAOYSA-N
MW404.72 g/mol
LogP4.07
Rot. Bonds2

About 3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione

3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione (PubChem CID 59792067) has the molecular formula C18H20Cl3NO3 and a molecular weight of 404.72 g/mol. Its IUPAC name is 3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
PubChem CID59792067
Molecular FormulaC18H20Cl3NO3
Molecular Weight404.72 g/mol
Exact Mass403.05
IUPAC Name3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
SMILESCOC1CCC2(CC1)NC(=O)C(Cl)(c1c(C)cc(Cl)c(Cl)c1C)C2=O
InChIInChI=1S/C18H20Cl3NO3/c1-9-8-12(19)14(20)10(2)13(9)18(21)15(23)17(22-16(18)24)6-4-11(25-3)5-7-17/h8,11H,4-7H2,1-3H3,(H,22,24)
InChIKeyOKXLCXKFHURGET-UHFFFAOYSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.72
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione (CID 59792067) is 3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione is COC1CCC2(CC1)NC(=O)C(Cl)(c1c(C)cc(Cl)c(Cl)c1C)C2=O.
What is the InChIKey of 3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
The InChIKey is OKXLCXKFHURGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl3NO3/c1-9-8-12(19)14(20)10(2)13(9)18(21)15(23)17(22-16(18)24)6-4-11(25-3)5-7-17/h8,11H,4-7H2,1-3H3,(H,22,24).
What are the key properties of 3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione has a molecular weight of 404.72 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(3,4-dichloro-2,6-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 59792067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).