dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C19H18BrNO7 — CID 168633626

IUPACdimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccc(CO)o3)c(Br)c2)COC1
InChIInChI=1S/C19H18BrNO7/c1-25-18(23)14-9-27-10-21(17(14)19(24)26-2)11-3-5-13(15(20)7-11)16-6-4-12(8-22)28-16/h3-7,22H,8-10H2,1-2H3
InChIKeyJVFCQFJSTHAWNH-UHFFFAOYSA-N
MW452.26 g/mol
LogP2.60
Rot. Bonds5

About dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633626) has the molecular formula C19H18BrNO7 and a molecular weight of 452.26 g/mol. Its IUPAC name is dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633626
Molecular FormulaC19H18BrNO7
Molecular Weight452.26 g/mol
Exact Mass451.03
IUPAC Namedimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccc(CO)o3)c(Br)c2)COC1
InChIInChI=1S/C19H18BrNO7/c1-25-18(23)14-9-27-10-21(17(14)19(24)26-2)11-3-5-13(15(20)7-11)16-6-4-12(8-22)28-16/h3-7,22H,8-10H2,1-2H3
InChIKeyJVFCQFJSTHAWNH-UHFFFAOYSA-N
XLogP2.60
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632871
dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635132
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(4-hydroxy-3-propan-2-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635545
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633804
dimethyl 3-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632800
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-[3-(methanesulfonamido)-4-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632138
dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636106
dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633626) is dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccc(CO)o3)c(Br)c2)COC1.
What is the InChIKey of dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is JVFCQFJSTHAWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO7/c1-25-18(23)14-9-27-10-21(17(14)19(24)26-2)11-3-5-13(15(20)7-11)16-6-4-12(8-22)28-16/h3-7,22H,8-10H2,1-2H3.
What are the key properties of dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 452.26 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).