4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate

C76H52N6O21 — CID 159542886

IUPAC4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESNc1ccc(Oc2ccc(N)cc2)cc1.Nc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)OCCOC(=O)c5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(N)cc7)cc5)C6=O)cc4C3=O)cc2)cc1.O=C(OCCOC(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C44H30N4O10.C20H10O10.C12H12N2O/c45-27-3-11-31(12-4-27)57-33-15-7-29(8-16-33)47-39(49)35-19-1-25(23-37(35)41(47)51)43(53)55-21-22-56-44(54)26-2-20-36-38(24-26)42(52)48(40(36)50)30-9-17-34(18-10-30)58-32-13-5-28(46)6-14-32;21-15(9-1-3-11-13(7-9)19(25)29-17(11)23)27-5-6-28-16(22)10-2-4-12-14(8-10)20(26)30-18(12)24;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-20,23-24H,21-22,45-46H2;1-4,7-8H,5-6H2;1-8H,13-14H2
InChIKeyMEKZVQQUNJSJLS-UHFFFAOYSA-N
MW1385.27 g/mol
LogP11.02
Rot. Bonds18

About 4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate

4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 159542886) has the molecular formula C76H52N6O21 and a molecular weight of 1385.27 g/mol. Its IUPAC name is 4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID159542886
Molecular FormulaC76H52N6O21
Molecular Weight1385.27 g/mol
Exact Mass1384.32
IUPAC Name4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESNc1ccc(Oc2ccc(N)cc2)cc1.Nc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)OCCOC(=O)c5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(N)cc7)cc5)C6=O)cc4C3=O)cc2)cc1.O=C(OCCOC(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C44H30N4O10.C20H10O10.C12H12N2O/c45-27-3-11-31(12-4-27)57-33-15-7-29(8-16-33)47-39(49)35-19-1-25(23-37(35)41(47)51)43(53)55-21-22-56-44(54)26-2-20-36-38(24-26)42(52)48(40(36)50)30-9-17-34(18-10-30)58-32-13-5-28(46)6-14-32;21-15(9-1-3-11-13(7-9)19(25)29-17(11)23)27-5-6-28-16(22)10-2-4-12-14(8-10)20(26)30-18(12)24;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-20,23-24H,21-22,45-46H2;1-4,7-8H,5-6H2;1-8H,13-14H2
InChIKeyMEKZVQQUNJSJLS-UHFFFAOYSA-N
XLogP11.02
TPSA398.47 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.27
LogP ≤ 511.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

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': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate with MolForge

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Related Compounds

ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 146653316
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 174332628
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
(5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 158534977
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
(4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 159247499
5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride
CID 167570633

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of 4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate (CID 159542886) is 4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for 4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for 4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate is Nc1ccc(Oc2ccc(N)cc2)cc1.Nc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)OCCOC(=O)c5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(N)cc7)cc5)C6=O)cc4C3=O)cc2)cc1.O=C(OCCOC(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is MEKZVQQUNJSJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O10.C20H10O10.C12H12N2O/c45-27-3-11-31(12-4-27)57-33-15-7-29(8-16-33)47-39(49)35-19-1-25(23-37(35)41(47)51)43(53)55-21-22-56-44(54)26-2-20-36-38(24-26)42(52)48(40(36)50)30-9-17-34(18-10-30)58-32-13-5-28(46)6-14-32;21-15(9-1-3-11-13(7-9)19(25)29-17(11)23)27-5-6-28-16(22)10-2-4-12-14(8-10)20(26)30-18(12)24;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-20,23-24H,21-22,45-46H2;1-4,7-8H,5-6H2;1-8H,13-14H2.
What are the key properties of 4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate?
4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 1385.27 g/mol, XLogP of 11.02, 18 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 159542886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).