dimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate

C28H20N2O7 — CID 4252214

IUPACdimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(/C=N/c3ccc(O)c(-c4nc5ccccc5o4)c3)o2)c1
InChIInChI=1S/C28H20N2O7/c1-34-27(32)17-11-16(12-18(13-17)28(33)35-2)24-10-8-20(36-24)15-29-19-7-9-23(31)21(14-19)26-30-22-5-3-4-6-25(22)37-26/h3-15,31H,1-2H3/b29-15+
InChIKeyGKTJMLGDHDTOEK-WKULSOCRSA-N
MW496.48 g/mol
LogP5.78
Rot. Bonds6

About dimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate

dimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate (PubChem CID 4252214) has the molecular formula C28H20N2O7 and a molecular weight of 496.48 g/mol. Its IUPAC name is dimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate
PubChem CID4252214
Molecular FormulaC28H20N2O7
Molecular Weight496.48 g/mol
Exact Mass496.13
IUPAC Namedimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(/C=N/c3ccc(O)c(-c4nc5ccccc5o4)c3)o2)c1
InChIInChI=1S/C28H20N2O7/c1-34-27(32)17-11-16(12-18(13-17)28(33)35-2)24-10-8-20(36-24)15-29-19-7-9-23(31)21(14-19)26-30-22-5-3-4-6-25(22)37-26/h3-15,31H,1-2H3/b29-15+
InChIKeyGKTJMLGDHDTOEK-WKULSOCRSA-N
XLogP5.78
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate (CID 4252214) is dimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-c2ccc(/C=N/c3ccc(O)c(-c4nc5ccccc5o4)c3)o2)c1.
What is the InChIKey of dimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate?
The InChIKey is GKTJMLGDHDTOEK-WKULSOCRSA-N. The full InChI is InChI=1S/C28H20N2O7/c1-34-27(32)17-11-16(12-18(13-17)28(33)35-2)24-10-8-20(36-24)15-29-19-7-9-23(31)21(14-19)26-30-22-5-3-4-6-25(22)37-26/h3-15,31H,1-2H3/b29-15+.
What are the key properties of dimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 496.48 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4252214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).