5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid

C21H21NO9 — CID 168633998

IUPAC5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)ccc2OCc2ccc(C(=O)O)o2)COC1
InChIInChI=1S/C21H21NO9/c1-12-4-6-16(30-9-13-5-7-17(31-13)19(23)24)15(8-12)22-11-29-10-14(20(25)27-2)18(22)21(26)28-3/h4-8H,9-11H2,1-3H3,(H,23,24)
InChIKeyJTWTUSCNGXCRNZ-UHFFFAOYSA-N
MW431.40 g/mol
LogP2.26
Rot. Bonds7

About 5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid

5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 168633998) has the molecular formula C21H21NO9 and a molecular weight of 431.40 g/mol. Its IUPAC name is 5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid
PubChem CID168633998
Molecular FormulaC21H21NO9
Molecular Weight431.40 g/mol
Exact Mass431.12
IUPAC Name5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)ccc2OCc2ccc(C(=O)O)o2)COC1
InChIInChI=1S/C21H21NO9/c1-12-4-6-16(30-9-13-5-7-17(31-13)19(23)24)15(8-12)22-11-29-10-14(20(25)27-2)18(22)21(26)28-3/h4-8H,9-11H2,1-3H3,(H,23,24)
InChIKeyJTWTUSCNGXCRNZ-UHFFFAOYSA-N
XLogP2.26
TPSA124.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid
CID 168635116
dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633095
methyl 5-[(2-methoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 4193916
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-bromobenzoic acid
CID 168636087
dimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632482
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid
CID 168636207
dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631450
dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635660
dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632708
dimethyl 3-[2-methyl-5-(2-methylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632281
dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635804
dimethyl 3-(4-bromo-2-methoxycarbonyl-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633550

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid (CID 168633998) is 5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(C)ccc2OCc2ccc(C(=O)O)o2)COC1.
What is the InChIKey of 5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is JTWTUSCNGXCRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO9/c1-12-4-6-16(30-9-13-5-7-17(31-13)19(23)24)15(8-12)22-11-29-10-14(20(25)27-2)18(22)21(26)28-3/h4-8H,9-11H2,1-3H3,(H,23,24).
What are the key properties of 5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid?
5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 431.40 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 168633998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).