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

C21H21NO8 — CID 55315340

IUPACdimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)C(C)Oc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C21H21NO8/c1-13(30-17-7-5-4-6-8-17)19(24)29-12-18(23)22-16-10-14(20(25)27-2)9-15(11-16)21(26)28-3/h4-11,13H,12H2,1-3H3,(H,22,23)
InChIKeyDZMAJSGWJBSDRD-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.21
Rot. Bonds8

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

dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55315340) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID55315340
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Namedimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)C(C)Oc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C21H21NO8/c1-13(30-17-7-5-4-6-8-17)19(24)29-12-18(23)22-16-10-14(20(25)27-2)9-15(11-16)21(26)28-3/h4-11,13H,12H2,1-3H3,(H,22,23)
InChIKeyDZMAJSGWJBSDRD-UHFFFAOYSA-N
XLogP2.21
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylate
CID 1353243
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833680
dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7833715
dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7782389
ethyl 4-[[2-[(2R)-2-phenoxypropanoyl]oxyacetyl]amino]benzoate
CID 8791486
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 9348351
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-phenoxypropanoate
CID 55366679
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833731
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833499
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8938076
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8791367
[2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833703

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate (CID 55315340) is dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COC(=O)C(C)Oc2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is DZMAJSGWJBSDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO8/c1-13(30-17-7-5-4-6-8-17)19(24)29-12-18(23)22-16-10-14(20(25)27-2)9-15(11-16)21(26)28-3/h4-11,13H,12H2,1-3H3,(H,22,23).
What are the key properties of dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 415.40 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55315340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).