4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid

C15H13BrFNO7 — CID 168632180

IUPAC4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cc(C(=O)O)cc2Br)COC1
InChIInChI=1S/C15H13BrFNO7/c1-23-14(21)8-5-25-6-18(11(8)15(22)24-2)12-9(16)3-7(13(19)20)4-10(12)17/h3-4H,5-6H2,1-2H3,(H,19,20)
InChIKeyDFPSMZMELBQRLN-UHFFFAOYSA-N
MW418.17 g/mol
LogP1.68
Rot. Bonds4

About 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid

4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid (PubChem CID 168632180) has the molecular formula C15H13BrFNO7 and a molecular weight of 418.17 g/mol. Its IUPAC name is 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid
PubChem CID168632180
Molecular FormulaC15H13BrFNO7
Molecular Weight418.17 g/mol
Exact Mass416.99
IUPAC Name4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cc(C(=O)O)cc2Br)COC1
InChIInChI=1S/C15H13BrFNO7/c1-23-14(21)8-5-25-6-18(11(8)15(22)24-2)12-9(16)3-7(13(19)20)4-10(12)17/h3-4H,5-6H2,1-2H3,(H,19,20)
InChIKeyDFPSMZMELBQRLN-UHFFFAOYSA-N
XLogP1.68
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.17
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid with MolForge

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Related Compounds

dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601130
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid
CID 168632569
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid
CID 168635588
dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634962
dimethyl 3-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631641
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid
CID 168633971
dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635793
dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635030
dimethyl 3-(2-bromo-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631811
dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631760
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromobenzoic acid
CID 168601343
dimethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631972

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid?
The IUPAC name of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid (CID 168632180) is 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid.
What is the SMILES notation for 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid?
The canonical SMILES for 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2c(F)cc(C(=O)O)cc2Br)COC1.
What is the InChIKey of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid?
The InChIKey is DFPSMZMELBQRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO7/c1-23-14(21)8-5-25-6-18(11(8)15(22)24-2)12-9(16)3-7(13(19)20)4-10(12)17/h3-4H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid?
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid has a molecular weight of 418.17 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid is sourced from PubChem (CID 168632180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).