acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate

C122H73ClN18O39 — CID 158276796

About acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate

acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 158276796) has the molecular formula C122H73ClN18O39 and a molecular weight of 2450.47 g/mol. Its IUPAC name is acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 158276796
• Molecular Formula: C122H73ClN18O39
• Molecular Weight: 2450.47 g/mol
• Exact Mass: 2448.40
• IUPAC Name: acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: CC(=O)O.Nc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)cn7)cc6C5=O)cc4)cc2)C3=O)nc1.Nc1ccc(Oc2ccc(N)cc2)cc1.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(Oc1ccc([N+](=O)[O-])cn1)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(C(=O)Oc6ccc([N+](=O)[O-])cn6)cc5C4=O)cc3)cc1)C2=O.O=C(Oc1ccc([N+](=O)[O-])cn1)c1ccc2c(c1)C(=O)OC2=O.O=c1ccc([N+](=O)[O-])c[nH]1
• InChI: InChI=1S/C40H20N6O13.C40H24N6O9.C14H6N2O7.C12H12N2O.C9H3ClO4.C5H4N2O3.C2H4O2/c47-35-29-13-1-21(39(51)58-33-15-7-25(19-41-33)45(53)54)17-31(29)37(49)43(35)23-3-9-27(10-4-23)57-28-11-5-24(6-12-28)44-36(48)30-14-2-22(18-32(30)38(44)50)40(52)59-34-16-8-26(20-42-34)46(55)56;41-23-3-15-33(43-19-23)54-39(51)21-1-13-29-31(17-21)37(49)45(35(29)47)25-5-9-27(10-6-25)53-28-11-7-26(8-12-28)46-36(48)30-14-2-22(18-32(30)38(46)50)40(52)55-34-16-4-24(42)20-44-34;17-12(22-11-4-2-8(6-15-11)16(20)21)7-1-3-9-10(5-7)14(19)23-13(9)18;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;8-5-2-1-4(3-6-5)7(9)10;1-2(3)4/h1-20H;1-20H,41-42H2;1-6H;1-8H,13-14H2;1-3H;1-3H,(H,6,8);1H3,(H,3,4)
• InChIKey: YSSZEGGXWVABPV-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 823.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 47
• Rotatable Bonds: 25
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2450.47
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 158276796) is acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate is CC(=O)O.Nc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)cn7)cc6C5=O)cc4)cc2)C3=O)nc1.Nc1ccc(Oc2ccc(N)cc2)cc1.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(Oc1ccc([N+](=O)[O-])cn1)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(C(=O)Oc6ccc([N+](=O)[O-])cn6)cc5C4=O)cc3)cc1)C2=O.O=C(Oc1ccc([N+](=O)[O-])cn1)c1ccc2c(c1)C(=O)OC2=O.O=c1ccc([N+](=O)[O-])c[nH]1.

What is the InChIKey of acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is YSSZEGGXWVABPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N6O13.C40H24N6O9.C14H6N2O7.C12H12N2O.C9H3ClO4.C5H4N2O3.C2H4O2/c47-35-29-13-1-21(39(51)58-33-15-7-25(19-41-33)45(53)54)17-31(29)37(49)43(35)23-3-9-27(10-4-23)57-28-11-5-24(6-12-28)44-36(48)30-14-2-22(18-32(30)38(44)50)40(52)59-34-16-8-26(20-42-34)46(55)56;41-23-3-15-33(43-19-23)54-39(51)21-1-13-29-31(17-21)37(49)45(35(29)47)25-5-9-27(10-6-25)53-28-11-7-26(8-12-28)46-36(48)30-14-2-22(18-32(30)38(46)50)40(52)55-34-16-4-24(42)20-44-34;17-12(22-11-4-2-8(6-15-11)16(20)21)7-1-3-9-10(5-7)14(19)23-13(9)18;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;8-5-2-1-4(3-6-5)7(9)10;1-2(3)4/h1-20H;1-20H,41-42H2;1-6H;1-8H,13-14H2;1-3H;1-3H,(H,6,8);1H3,(H,3,4).

What are the key properties of acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?

acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 2450.47 g/mol, XLogP of 17.51, 25 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-(4-aminophenoxy)aniline;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 158276796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).