acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide

C134H99ClN20O31 — CID 163773103

About acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide

acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 163773103) has the molecular formula C134H99ClN20O31 and a molecular weight of 2520.83 g/mol. Its IUPAC name is acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 163773103
• Molecular Formula: C134H99ClN20O31
• Molecular Weight: 2520.83 g/mol
• Exact Mass: 2518.65
• IUPAC Name: acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
• SMILES: CC(=O)O.CC1CO1.Cc1ccc(CC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(C)(C)c4ccc(N5C(=O)c6ccc(C(=O)Nc7ccc(C)nc7)cc6C5=O)cc4)cc2)C3=O)cn1.Nc1ccc(Cc2ccc(N)cc2)cc1.Nc1ccc([N+](=O)[O-])nc1.O=C(Cc1ccc([N+](=O)[O-])nc1)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)c5ccc(C(=O)Nc6ccc([N+](=O)[O-])nc6)cc5C4=O)cc3)cc1)C2=O.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(Nc1ccc([N+](=O)[O-])nc1)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C46H35N5O6.C42H25N7O10.C14H7N3O6.C13H14N2.C9H3ClO4.C5H5N3O2.C3H6O.C2H4O2/c1-26-5-7-28(24-47-26)21-40(52)29-8-19-36-38(22-29)44(56)50(42(36)54)34-15-10-31(11-16-34)46(3,4)32-12-17-35(18-13-32)51-43(55)37-20-9-30(23-39(37)45(51)57)41(53)49-33-14-6-27(2)48-25-33;50-35(18-25-5-15-36(43-21-25)48(56)57)26-6-13-31-33(19-26)41(54)46(39(31)52)29-9-1-23(2-10-29)17-24-3-11-30(12-4-24)47-40(53)32-14-7-27(20-34(32)42(47)55)38(51)45-28-8-16-37(44-22-28)49(58)59;18-12(16-8-2-4-11(15-6-8)17(21)22)7-1-3-9-10(5-7)14(20)23-13(9)19;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;6-4-1-2-5(7-3-4)8(9)10;1-3-2-4-3;1-2(3)4/h5-20,22-25H,21H2,1-4H3,(H,49,53);1-16,19-22H,17-18H2,(H,45,51);1-6H,(H,16,18);1-8H,9,14-15H2;1-3H;1-3H,6H2;3H,2H2,1H3;1H3,(H,3,4)
• InChIKey: KWINVTNSXCWOOW-UHFFFAOYSA-N
• XLogP: 20.30
• TPSA: 752.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2520.83
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide (CID 163773103) is acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide.

What is the SMILES notation for acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?

The canonical SMILES for acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide is CC(=O)O.CC1CO1.Cc1ccc(CC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(C)(C)c4ccc(N5C(=O)c6ccc(C(=O)Nc7ccc(C)nc7)cc6C5=O)cc4)cc2)C3=O)cn1.Nc1ccc(Cc2ccc(N)cc2)cc1.Nc1ccc([N+](=O)[O-])nc1.O=C(Cc1ccc([N+](=O)[O-])nc1)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)c5ccc(C(=O)Nc6ccc([N+](=O)[O-])nc6)cc5C4=O)cc3)cc1)C2=O.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(Nc1ccc([N+](=O)[O-])nc1)c1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is KWINVTNSXCWOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N5O6.C42H25N7O10.C14H7N3O6.C13H14N2.C9H3ClO4.C5H5N3O2.C3H6O.C2H4O2/c1-26-5-7-28(24-47-26)21-40(52)29-8-19-36-38(22-29)44(56)50(42(36)54)34-15-10-31(11-16-34)46(3,4)32-12-17-35(18-13-32)51-43(55)37-20-9-30(23-39(37)45(51)57)41(53)49-33-14-6-27(2)48-25-33;50-35(18-25-5-15-36(43-21-25)48(56)57)26-6-13-31-33(19-26)41(54)46(39(31)52)29-9-1-23(2-10-29)17-24-3-11-30(12-4-24)47-40(53)32-14-7-27(20-34(32)42(47)55)38(51)45-28-8-16-37(44-22-28)49(58)59;18-12(16-8-2-4-11(15-6-8)17(21)22)7-1-3-9-10(5-7)14(20)23-13(9)19;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;6-4-1-2-5(7-3-4)8(9)10;1-3-2-4-3;1-2(3)4/h5-20,22-25H,21H2,1-4H3,(H,49,53);1-16,19-22H,17-18H2,(H,45,51);1-6H,(H,16,18);1-8H,9,14-15H2;1-3H;1-3H,6H2;3H,2H2,1H3;1H3,(H,3,4).

What are the key properties of acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?

acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 2520.83 g/mol, XLogP of 20.30, 27 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(6-methyl-3-pyridinyl)-2-[4-[2-[4-[5-[2-(6-methyl-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxamide;6-nitropyridin-3-amine;N-(6-nitro-3-pyridinyl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(6-nitro-3-pyridinyl)-2-[4-[[4-[5-[2-(6-nitro-3-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 163773103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).