ethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate

C28H37BrN2O4 — CID 89111924

IUPACethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
SMILESCCCCC1=NC(C)(C)CON1Cc1ccc(-c2cc(OC(C)(C)C(=O)OCC)ccc2Br)cc1
InChIInChI=1S/C28H37BrN2O4/c1-7-9-10-25-30-27(3,4)19-34-31(25)18-20-11-13-21(14-12-20)23-17-22(15-16-24(23)29)35-28(5,6)26(32)33-8-2/h11-17H,7-10,18-19H2,1-6H3
InChIKeyUHTJMKMTAFMHKR-UHFFFAOYSA-N
MW545.52 g/mol
LogP6.95
Rot. Bonds10

About ethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate (PubChem CID 89111924) has the molecular formula C28H37BrN2O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is ethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
PubChem CID89111924
Molecular FormulaC28H37BrN2O4
Molecular Weight545.52 g/mol
Exact Mass544.19
IUPAC Nameethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
SMILESCCCCC1=NC(C)(C)CON1Cc1ccc(-c2cc(OC(C)(C)C(=O)OCC)ccc2Br)cc1
InChIInChI=1S/C28H37BrN2O4/c1-7-9-10-25-30-27(3,4)19-34-31(25)18-20-11-13-21(14-12-20)23-17-22(15-16-24(23)29)35-28(5,6)26(32)33-8-2/h11-17H,7-10,18-19H2,1-6H3
InChIKeyUHTJMKMTAFMHKR-UHFFFAOYSA-N
XLogP6.95
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate (CID 89111924) is ethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate is CCCCC1=NC(C)(C)CON1Cc1ccc(-c2cc(OC(C)(C)C(=O)OCC)ccc2Br)cc1.
What is the InChIKey of ethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The InChIKey is UHTJMKMTAFMHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN2O4/c1-7-9-10-25-30-27(3,4)19-34-31(25)18-20-11-13-21(14-12-20)23-17-22(15-16-24(23)29)35-28(5,6)26(32)33-8-2/h11-17H,7-10,18-19H2,1-6H3.
What are the key properties of ethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate has a molecular weight of 545.52 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 89111924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).