3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone

C29H34BrCl3N2O6 — CID 11686232

IUPAC3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
SMILESCC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.COC1CCC2(CC1)NC(=O)C(Cl)(c1c(C)cc(Br)cc1C)C2=O
InChIInChI=1S/C18H21BrClNO3.C11H13Cl2NO3/c1-10-8-12(19)9-11(2)14(10)18(20)15(22)17(21-16(18)23)6-4-13(24-3)5-7-17;1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h8-9,13H,4-7H2,1-3H3,(H,21,23);3-5,8-9H,6H2,1-2H3
InChIKeyCVENALMYSDEUPA-UHFFFAOYSA-N
MW692.86 g/mol
LogP6.25
Rot. Bonds4

About 3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone

3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone (PubChem CID 11686232) has the molecular formula C29H34BrCl3N2O6 and a molecular weight of 692.86 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
PubChem CID11686232
Molecular FormulaC29H34BrCl3N2O6
Molecular Weight692.86 g/mol
Exact Mass690.07
IUPAC Name3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
SMILESCC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.COC1CCC2(CC1)NC(=O)C(Cl)(c1c(C)cc(Br)cc1C)C2=O
InChIInChI=1S/C18H21BrClNO3.C11H13Cl2NO3/c1-10-8-12(19)9-11(2)14(10)18(20)15(22)17(21-16(18)23)6-4-13(24-3)5-7-17;1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h8-9,13H,4-7H2,1-3H3,(H,21,23);3-5,8-9H,6H2,1-2H3
InChIKeyCVENALMYSDEUPA-UHFFFAOYSA-N
XLogP6.25
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
The IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone (CID 11686232) is 3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
The canonical SMILES for 3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone is CC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.COC1CCC2(CC1)NC(=O)C(Cl)(c1c(C)cc(Br)cc1C)C2=O.
What is the InChIKey of 3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
The InChIKey is CVENALMYSDEUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClNO3.C11H13Cl2NO3/c1-10-8-12(19)9-11(2)14(10)18(20)15(22)17(21-16(18)23)6-4-13(24-3)5-7-17;1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h8-9,13H,4-7H2,1-3H3,(H,21,23);3-5,8-9H,6H2,1-2H3.
What are the key properties of 3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 692.86 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylphenyl)-3-chloro-8-methoxy-1-azaspiro[4.5]decane-2,4-dione;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 11686232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).