dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate

C25H24N2O8 — CID 16579925

IUPACdimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)CCc2ncc(-c3ccc(C)cc3)o2)cc(C(=O)OC)c1
InChIInChI=1S/C25H24N2O8/c1-15-4-6-16(7-5-15)20-13-26-22(35-20)8-9-23(29)34-14-21(28)27-19-11-17(24(30)32-2)10-18(12-19)25(31)33-3/h4-7,10-13H,8-9,14H2,1-3H3,(H,27,28)
InChIKeyQUPJZUGSCWIYPO-UHFFFAOYSA-N
MW480.47 g/mol
LogP3.34
Rot. Bonds9

About dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 16579925) has the molecular formula C25H24N2O8 and a molecular weight of 480.47 g/mol. Its IUPAC name is dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID16579925
Molecular FormulaC25H24N2O8
Molecular Weight480.47 g/mol
Exact Mass480.15
IUPAC Namedimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)CCc2ncc(-c3ccc(C)cc3)o2)cc(C(=O)OC)c1
InChIInChI=1S/C25H24N2O8/c1-15-4-6-16(7-5-15)20-13-26-22(35-20)8-9-23(29)34-14-21(28)27-19-11-17(24(30)32-2)10-18(12-19)25(31)33-3/h4-7,10-13H,8-9,14H2,1-3H3,(H,27,28)
InChIKeyQUPJZUGSCWIYPO-UHFFFAOYSA-N
XLogP3.34
TPSA134.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16579877
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16579833
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16603298
[2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 42085127
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16579827
N-(3,5-dimethoxyphenyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 17422470
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490406
[2-(2-methylanilino)-2-oxoethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490358
N-ethoxy-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 51316585
[2-(2-chloroanilino)-2-oxoethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 42295659
N-[4-(methoxymethyl)phenyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 119049686
dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 55317889

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate (CID 16579925) is dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COC(=O)CCc2ncc(-c3ccc(C)cc3)o2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is QUPJZUGSCWIYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O8/c1-15-4-6-16(7-5-15)20-13-26-22(35-20)8-9-23(29)34-14-21(28)27-19-11-17(24(30)32-2)10-18(12-19)25(31)33-3/h4-7,10-13H,8-9,14H2,1-3H3,(H,27,28).
What are the key properties of dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 480.47 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 16579925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).