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Dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C15H14BrF2NO6 — CID 168631888

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACdimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC(F)F)cc2Br)COC1
InChIInChI=1S/C15H14BrF2NO6/c1-22-13(20)9-6-24-7-19(12(9)14(21)23-2)11-4-3-8(5-10(11)16)25-15(17)18/h3-5,15H,6-7H2,1-2H3
InChIKeyFDZZPXTXQMOQKL-UHFFFAOYSA-N
MW422.18 g/mol
LogP2.44
Rot. Bonds5

About Dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

Dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168631888) has the molecular formula C15H14BrF2NO6 and a molecular weight of 422.18 g/mol. Its IUPAC name is dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound NameDimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168631888
Molecular FormulaC15H14BrF2NO6
Molecular Weight422.18 g/mol
Exact Mass421.00
IUPAC Namedimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC(F)F)cc2Br)COC1
InChIInChI=1S/C15H14BrF2NO6/c1-22-13(20)9-6-24-7-19(12(9)14(21)23-2)11-4-3-8(5-10(11)16)25-15(17)18/h3-5,15H,6-7H2,1-2H3
InChIKeyFDZZPXTXQMOQKL-UHFFFAOYSA-N
XLogP2.44
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.18
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of Dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168631888) is dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for Dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for Dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OC(F)F)cc2Br)COC1.
What is the InChIKey of Dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is FDZZPXTXQMOQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO6/c1-22-13(20)9-6-24-7-19(12(9)14(21)23-2)11-4-3-8(5-10(11)16)25-15(17)18/h3-5,15H,6-7H2,1-2H3.
What are the key properties of Dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
Dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 422.18 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168631888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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