3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione

C18H22BrNO6 — CID 123318438

IUPAC3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(C)c(Br)c(OC)c1C1C(=O)OC2(CCN(OC)CC2)C1=O
InChIInChI=1S/C18H22BrNO6/c1-10-9-11(23-2)12(15(24-3)14(10)19)13-16(21)18(26-17(13)22)5-7-20(25-4)8-6-18/h9,13H,5-8H2,1-4H3
InChIKeySZSMVQDOGRMKSN-UHFFFAOYSA-N
MW428.28 g/mol
LogP2.38
Rot. Bonds4

About 3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione

3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione (PubChem CID 123318438) has the molecular formula C18H22BrNO6 and a molecular weight of 428.28 g/mol. Its IUPAC name is 3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione
PubChem CID123318438
Molecular FormulaC18H22BrNO6
Molecular Weight428.28 g/mol
Exact Mass427.06
IUPAC Name3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(C)c(Br)c(OC)c1C1C(=O)OC2(CCN(OC)CC2)C1=O
InChIInChI=1S/C18H22BrNO6/c1-10-9-11(23-2)12(15(24-3)14(10)19)13-16(21)18(26-17(13)22)5-7-20(25-4)8-6-18/h9,13H,5-8H2,1-4H3
InChIKeySZSMVQDOGRMKSN-UHFFFAOYSA-N
XLogP2.38
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-3-(2,4,5-trimethylphenyl)-1-oxa-8-azaspiro[4.5]decane-2,4-dione
CID 68774668
8-methoxy-3-(4-methylphenyl)-1-oxa-8-azaspiro[4.5]decane-2,4-dione
CID 91251101
8-methoxy-3-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-2,4-dione
CID 90771899
3-(3,4-dichlorophenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione
CID 91417294
3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione
CID 91051989
3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-1,8-diazaspiro[4.5]decane-2,4-dione
CID 58031200
3-(2,3-dichloro-6-methylphenyl)-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione
CID 91192432
3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 66797651
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione
CID 139425410
ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 66797798
1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile
CID 84811748
3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 91125089

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione (CID 123318438) is 3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione is COc1cc(C)c(Br)c(OC)c1C1C(=O)OC2(CCN(OC)CC2)C1=O.
What is the InChIKey of 3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione?
The InChIKey is SZSMVQDOGRMKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO6/c1-10-9-11(23-2)12(15(24-3)14(10)19)13-16(21)18(26-17(13)22)5-7-20(25-4)8-6-18/h9,13H,5-8H2,1-4H3.
What are the key properties of 3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione?
3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione has a molecular weight of 428.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 123318438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).