diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid

C78H76F6N4O19 — CID 162242978

IUPACdiethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid
SMILESCCOC(=O)C(CO)(C(=O)OCC)c1ccccc1.CCOC(=O)C(COC(=O)COc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1.CN(C)C(=O)c1cc(OCC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C39H37F3N2O9.C25H21F3N2O5.C14H18O5/c1-5-50-36(48)38(37(49)51-6-2,26-12-8-7-9-13-26)24-53-33(45)23-52-28-20-21-32(31(22-28)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)25-16-18-27(19-17-25)39(40,41)42;1-30(2)24(34)20-13-17(35-14-22(31)32)11-12-21(20)29-23(33)19-6-4-3-5-18(19)15-7-9-16(10-8-15)25(26,27)28;1-3-18-12(16)14(10-15,13(17)19-4-2)11-8-6-5-7-9-11/h7-22H,5-6,23-24H2,1-4H3,(H,43,46);3-13H,14H2,1-2H3,(H,29,33)(H,31,32);5-9,15H,3-4,10H2,1-2H3
InChIKeyZWYKBBAFWGMMFE-UHFFFAOYSA-N
MW1487.46 g/mol
LogP12.15
Rot. Bonds27

About diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid

diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid (PubChem CID 162242978) has the molecular formula C78H76F6N4O19 and a molecular weight of 1487.46 g/mol. Its IUPAC name is diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Namediethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid
PubChem CID162242978
Molecular FormulaC78H76F6N4O19
Molecular Weight1487.46 g/mol
Exact Mass1486.50
IUPAC Namediethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid
SMILESCCOC(=O)C(CO)(C(=O)OCC)c1ccccc1.CCOC(=O)C(COC(=O)COc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1.CN(C)C(=O)c1cc(OCC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C39H37F3N2O9.C25H21F3N2O5.C14H18O5/c1-5-50-36(48)38(37(49)51-6-2,26-12-8-7-9-13-26)24-53-33(45)23-52-28-20-21-32(31(22-28)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)25-16-18-27(19-17-25)39(40,41)42;1-30(2)24(34)20-13-17(35-14-22(31)32)11-12-21(20)29-23(33)19-6-4-3-5-18(19)15-7-9-16(10-8-15)25(26,27)28;1-3-18-12(16)14(10-15,13(17)19-4-2)11-8-6-5-7-9-11/h7-22H,5-6,23-24H2,1-4H3,(H,43,46);3-13H,14H2,1-2H3,(H,29,33)(H,31,32);5-9,15H,3-4,10H2,1-2H3
InChIKeyZWYKBBAFWGMMFE-UHFFFAOYSA-N
XLogP12.15
TPSA306.31 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001487.46
LogP ≤ 512.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid with MolForge

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Related Compounds

diethyl 2-[[2-[3-ethoxycarbonyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-ethoxycarbonyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 157150178
diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
CID 11657875
[3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465404
diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
CID 142276980
diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
CID 11592935
2-O-[[3-(dimethylcarbamoyl)-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl] 1-O,1-O-diethyl 1-phenylethane-1,1,2-tricarboxylate;molecular hydrogen
CID 143010248
diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate
CID 157104931
2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid
CID 23130243
[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465405
ethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-3-methylbutanoate
CID 70884998
ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11607067
2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 152595957

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid?
The IUPAC name of diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid (CID 162242978) is diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid.
What is the SMILES notation for diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid?
The canonical SMILES for diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid is CCOC(=O)C(CO)(C(=O)OCC)c1ccccc1.CCOC(=O)C(COC(=O)COc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1.CN(C)C(=O)c1cc(OCC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid?
The InChIKey is ZWYKBBAFWGMMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F3N2O9.C25H21F3N2O5.C14H18O5/c1-5-50-36(48)38(37(49)51-6-2,26-12-8-7-9-13-26)24-53-33(45)23-52-28-20-21-32(31(22-28)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)25-16-18-27(19-17-25)39(40,41)42;1-30(2)24(34)20-13-17(35-14-22(31)32)11-12-21(20)29-23(33)19-6-4-3-5-18(19)15-7-9-16(10-8-15)25(26,27)28;1-3-18-12(16)14(10-15,13(17)19-4-2)11-8-6-5-7-9-11/h7-22H,5-6,23-24H2,1-4H3,(H,43,46);3-13H,14H2,1-2H3,(H,29,33)(H,31,32);5-9,15H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid?
diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid has a molecular weight of 1487.46 g/mol, XLogP of 12.15, 27 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 162242978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).