tris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate

C40H40N2O14 — CID 3023045

IUPACtris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc(C(=O)OCCOC(=O)C(=C)C)c(C(=O)OCCOC(=O)C(=C)C)cc1C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C40H40N2O14/c1-23(2)35(44)50-15-18-53-38(47)31-22-33(40(49)55-20-17-52-37(46)25(5)6)32(39(48)54-19-16-51-36(45)24(3)4)21-30(31)34(43)42-27-9-13-29(14-10-27)56-28-11-7-26(41)8-12-28/h7-14,21-22H,1,3,5,15-20,41H2,2,4,6H3,(H,42,43)
InChIKeyYFJHYYOIUUAIFS-UHFFFAOYSA-N
MW772.76 g/mol
LogP5.14
Rot. Bonds19

About tris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate

tris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate (PubChem CID 3023045) has the molecular formula C40H40N2O14 and a molecular weight of 772.76 g/mol. Its IUPAC name is tris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate
PubChem CID3023045
Molecular FormulaC40H40N2O14
Molecular Weight772.76 g/mol
Exact Mass772.25
IUPAC Nametris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc(C(=O)OCCOC(=O)C(=C)C)c(C(=O)OCCOC(=O)C(=C)C)cc1C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C40H40N2O14/c1-23(2)35(44)50-15-18-53-38(47)31-22-33(40(49)55-20-17-52-37(46)25(5)6)32(39(48)54-19-16-51-36(45)24(3)4)21-30(31)34(43)42-27-9-13-29(14-10-27)56-28-11-7-26(41)8-12-28/h7-14,21-22H,1,3,5,15-20,41H2,2,4,6H3,(H,42,43)
InChIKeyYFJHYYOIUUAIFS-UHFFFAOYSA-N
XLogP5.14
TPSA222.15 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.76
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate?
The IUPAC name of tris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate (CID 3023045) is tris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate.
What is the SMILES notation for tris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate?
The canonical SMILES for tris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate is C=C(C)C(=O)OCCOC(=O)c1cc(C(=O)OCCOC(=O)C(=C)C)c(C(=O)OCCOC(=O)C(=C)C)cc1C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1.
What is the InChIKey of tris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate?
The InChIKey is YFJHYYOIUUAIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O14/c1-23(2)35(44)50-15-18-53-38(47)31-22-33(40(49)55-20-17-52-37(46)25(5)6)32(39(48)54-19-16-51-36(45)24(3)4)21-30(31)34(43)42-27-9-13-29(14-10-27)56-28-11-7-26(41)8-12-28/h7-14,21-22H,1,3,5,15-20,41H2,2,4,6H3,(H,42,43).
What are the key properties of tris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate?
tris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate has a molecular weight of 772.76 g/mol, XLogP of 5.14, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 3023045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).