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

C22H23NO9 — CID 55316570

IUPACdimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)CCOc2ccc(OC)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C22H23NO9/c1-28-17-4-6-18(7-5-17)31-9-8-20(25)32-13-19(24)23-16-11-14(21(26)29-2)10-15(12-16)22(27)30-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,23,24)
InChIKeyDYRYFEXCCANEOC-UHFFFAOYSA-N
MW445.42 g/mol
LogP2.22
Rot. Bonds10

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

dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55316570) has the molecular formula C22H23NO9 and a molecular weight of 445.42 g/mol. Its IUPAC name is dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID55316570
Molecular FormulaC22H23NO9
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Namedimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)CCOc2ccc(OC)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C22H23NO9/c1-28-17-4-6-18(7-5-17)31-9-8-20(25)32-13-19(24)23-16-11-14(21(26)29-2)10-15(12-16)22(27)30-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,23,24)
InChIKeyDYRYFEXCCANEOC-UHFFFAOYSA-N
XLogP2.22
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139564
[2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 2358586
dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 55317889
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9329071
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 29143794
dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7950752
dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 1017628
dimethyl 5-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 1017629
[2-(4-acetylanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16535326
[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588862
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133149
dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7782389

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate (CID 55316570) is dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COC(=O)CCOc2ccc(OC)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is DYRYFEXCCANEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO9/c1-28-17-4-6-18(7-5-17)31-9-8-20(25)32-13-19(24)23-16-11-14(21(26)29-2)10-15(12-16)22(27)30-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,23,24).
What are the key properties of dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 445.42 g/mol, XLogP of 2.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55316570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).