4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide

C161H118N6O32P3- — CID 159412134

About 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide

4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide (PubChem CID 159412134) has the molecular formula C161H118N6O32P3- and a molecular weight of 2741.65 g/mol. Its IUPAC name is 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide.

Molecular Properties

• Compound Name: 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide
• PubChem CID: 159412134
• Molecular Formula: C161H118N6O32P3-
• Molecular Weight: 2741.65 g/mol
• Exact Mass: 2739.70
• IUPAC Name: 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide
• SMILES: C.CNC(=O)c1cc(Oc2ccc(P(=O)(c3ccccc3)c3ccc(Oc4ccc(C(=O)O)c(C(=O)Nc5ccc(Oc6cccc(Oc7ccc(C)cc7)c6)cc5)c4)cc3)cc2)ccc1C(=O)O.Cc1ccc(Oc2cccc(Oc3ccc(N4C(=O)c5ccc(Oc6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6P(=O)(c6ccccc6)c6ccccc6)cc5C4=O)cc3)c2)cc1.Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)cc2)cc1.O=C1OC(=O)c2cc(Oc3ccc(Oc4ccc5c(c4)C(=O)OC5=O)c(P(=O)(c4ccccc4)c4ccccc4)c3)ccc21.[OH-]
• InChI: InChI=1S/C54H41N2O11P.C54H37N2O9P.C34H19O9P.C18H16N2O2.CH4.H2O/c1-34-11-15-36(16-12-34)64-40-7-6-8-41(31-40)65-37-17-13-35(14-18-37)56-52(58)50-33-43(24-30-48(50)54(61)62)67-39-21-27-46(28-22-39)68(63,44-9-4-3-5-10-44)45-25-19-38(20-26-45)66-42-23-29-47(53(59)60)49(32-42)51(57)55-2;1-34-16-20-36(21-17-34)62-38-10-9-11-39(30-38)63-37-22-18-35(19-23-37)56-53(59)46-28-25-41(32-48(46)54(56)60)65-49-29-26-42(64-40-24-27-45-47(31-40)52(58)55(2)51(45)57)33-50(49)66(61,43-12-5-3-6-13-43)44-14-7-4-8-15-44;35-31-25-14-11-20(17-27(25)33(37)42-31)40-22-13-16-29(41-21-12-15-26-28(18-21)34(38)43-32(26)36)30(19-22)44(39,23-7-3-1-4-8-23)24-9-5-2-6-10-24;19-13-1-5-15(6-2-13)21-17-9-11-18(12-10-17)22-16-7-3-14(20)4-8-16;;/h3-33H,1-2H3,(H,55,57)(H,56,58)(H,59,60)(H,61,62);3-33H,1-2H3;1-19H;1-12H,19-20H2;1H4;1H2/p-1
• InChIKey: HVECXMUSCTYBJM-UHFFFAOYSA-M
• XLogP: 32.07
• TPSA: 538.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 39
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2741.65
LogP ≤ 5	32.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide?

The IUPAC name of 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide (CID 159412134) is 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide.

What is the SMILES notation for 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide?

The canonical SMILES for 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide is C.CNC(=O)c1cc(Oc2ccc(P(=O)(c3ccccc3)c3ccc(Oc4ccc(C(=O)O)c(C(=O)Nc5ccc(Oc6cccc(Oc7ccc(C)cc7)c6)cc5)c4)cc3)cc2)ccc1C(=O)O.Cc1ccc(Oc2cccc(Oc3ccc(N4C(=O)c5ccc(Oc6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6P(=O)(c6ccccc6)c6ccccc6)cc5C4=O)cc3)c2)cc1.Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)cc2)cc1.O=C1OC(=O)c2cc(Oc3ccc(Oc4ccc5c(c4)C(=O)OC5=O)c(P(=O)(c4ccccc4)c4ccccc4)c3)ccc21.[OH-].

What is the InChIKey of 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide?

The InChIKey is HVECXMUSCTYBJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H41N2O11P.C54H37N2O9P.C34H19O9P.C18H16N2O2.CH4.H2O/c1-34-11-15-36(16-12-34)64-40-7-6-8-41(31-40)65-37-17-13-35(14-18-37)56-52(58)50-33-43(24-30-48(50)54(61)62)67-39-21-27-46(28-22-39)68(63,44-9-4-3-5-10-44)45-25-19-38(20-26-45)66-42-23-29-47(53(59)60)49(32-42)51(57)55-2;1-34-16-20-36(21-17-34)62-38-10-9-11-39(30-38)63-37-22-18-35(19-23-37)56-53(59)46-28-25-41(32-48(46)54(56)60)65-49-29-26-42(64-40-24-27-45-47(31-40)52(58)55(2)51(45)57)33-50(49)66(61,43-12-5-3-6-13-43)44-14-7-4-8-15-44;35-31-25-14-11-20(17-27(25)33(37)42-31)40-22-13-16-29(41-21-12-15-26-28(18-21)34(38)43-32(26)36)30(19-22)44(39,23-7-3-1-4-8-23)24-9-5-2-6-10-24;19-13-1-5-15(6-2-13)21-17-9-11-18(12-10-17)22-16-7-3-14(20)4-8-16;;/h3-33H,1-2H3,(H,55,57)(H,56,58)(H,59,60)(H,61,62);3-33H,1-2H3;1-19H;1-12H,19-20H2;1H4;1H2/p-1.

What are the key properties of 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide?

4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide has a molecular weight of 2741.65 g/mol, XLogP of 32.07, 39 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide is sourced from PubChem (CID 159412134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).