dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate

C23H25NO8 — CID 55317889

IUPACdimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)CCOc2cc(C)ccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C23H25NO8/c1-14-5-6-15(2)19(9-14)31-8-7-21(26)32-13-20(25)24-18-11-16(22(27)29-3)10-17(12-18)23(28)30-4/h5-6,9-12H,7-8,13H2,1-4H3,(H,24,25)
InChIKeyXPFBDQNHNFOPLW-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.83
Rot. Bonds9

About dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55317889) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID55317889
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Namedimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)CCOc2cc(C)ccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C23H25NO8/c1-14-5-6-15(2)19(9-14)31-8-7-21(26)32-13-20(25)24-18-11-16(22(27)29-3)10-17(12-18)23(28)30-4/h5-6,9-12H,7-8,13H2,1-4H3,(H,24,25)
InChIKeyXPFBDQNHNFOPLW-UHFFFAOYSA-N
XLogP2.83
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 55316570
dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate
CID 30839966
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7604984
methyl 3-[3-(2,5-dimethylphenoxy)propanoylamino]benzoate
CID 26240710
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918872
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 24687083
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841895
2-methoxyethyl 4-[[2-(2,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19167161
(2-anilino-2-oxoethyl) 3-(2-methylphenoxy)propanoate
CID 9115075
dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 16579925
propyl 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19167371
methyl 4-[[2-[2-(2-chloro-5-methylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7570532

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate (CID 55317889) is dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COC(=O)CCOc2cc(C)ccc2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is XPFBDQNHNFOPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO8/c1-14-5-6-15(2)19(9-14)31-8-7-21(26)32-13-20(25)24-18-11-16(22(27)29-3)10-17(12-18)23(28)30-4/h5-6,9-12H,7-8,13H2,1-4H3,(H,24,25).
What are the key properties of dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 443.45 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55317889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).