diethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane

C41H61NO14 — CID 139124350

IUPACdiethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane
SMILESC1CCCOCCOCCOCCOCCOCCOCC1.CCOC(=O)c1cc(CNc2cc(C(=O)OCC)cc(C(=O)OCC)c2)cc(C(=O)OCC)c1
InChIInChI=1S/C25H29NO8.C16H32O6/c1-5-31-22(27)17-9-16(10-18(11-17)23(28)32-6-2)15-26-21-13-19(24(29)33-7-3)12-20(14-21)25(30)34-8-4;1-2-4-6-18-8-10-20-12-14-22-16-15-21-13-11-19-9-7-17-5-3-1/h9-14,26H,5-8,15H2,1-4H3;1-16H2
InChIKeyUOZYLPJUQMRCBP-UHFFFAOYSA-N
MW791.93 g/mol
LogP5.67
Rot. Bonds11

About diethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane

diethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane (PubChem CID 139124350) has the molecular formula C41H61NO14 and a molecular weight of 791.93 g/mol. Its IUPAC name is diethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane.

Molecular Properties

Compound Namediethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane
PubChem CID139124350
Molecular FormulaC41H61NO14
Molecular Weight791.93 g/mol
Exact Mass791.41
IUPAC Namediethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane
SMILESC1CCCOCCOCCOCCOCCOCCOCC1.CCOC(=O)c1cc(CNc2cc(C(=O)OCC)cc(C(=O)OCC)c2)cc(C(=O)OCC)c1
InChIInChI=1S/C25H29NO8.C16H32O6/c1-5-31-22(27)17-9-16(10-18(11-17)23(28)32-6-2)15-26-21-13-19(24(29)33-7-3)12-20(14-21)25(30)34-8-4;1-2-4-6-18-8-10-20-12-14-22-16-15-21-13-11-19-9-7-17-5-3-1/h9-14,26H,5-8,15H2,1-4H3;1-16H2
InChIKeyUOZYLPJUQMRCBP-UHFFFAOYSA-N
XLogP5.67
TPSA172.61 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.93
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid
CID 122034668
diethyl 5-(methylamino)benzene-1,3-dicarboxylate
CID 101449112
diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
CID 59899867
ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate
CID 171383396
diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate
CID 55436879
diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
CID 55436854
ethyl (6Z)-1-oxacyclopentadec-6-ene-7-carboxylate
CID 102299212
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate
CID 60651216
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane?
The IUPAC name of diethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane (CID 139124350) is diethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane.
What is the SMILES notation for diethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane?
The canonical SMILES for diethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane is C1CCCOCCOCCOCCOCCOCCOCC1.CCOC(=O)c1cc(CNc2cc(C(=O)OCC)cc(C(=O)OCC)c2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane?
The InChIKey is UOZYLPJUQMRCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO8.C16H32O6/c1-5-31-22(27)17-9-16(10-18(11-17)23(28)32-6-2)15-26-21-13-19(24(29)33-7-3)12-20(14-21)25(30)34-8-4;1-2-4-6-18-8-10-20-12-14-22-16-15-21-13-11-19-9-7-17-5-3-1/h9-14,26H,5-8,15H2,1-4H3;1-16H2.
What are the key properties of diethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane?
diethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane has a molecular weight of 791.93 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[3,5-bis(ethoxycarbonyl)anilino]methyl]benzene-1,3-dicarboxylate;1,4,7,10,13,16-hexaoxacyclodocosane is sourced from PubChem (CID 139124350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).