acetic acid;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide

C135H99ClN14O30 — CID 163884082

About acetic acid;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide

acetic acid;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 163884082) has the molecular formula C135H99ClN14O30 and a molecular weight of 2432.80 g/mol. Its IUPAC name is acetic acid;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: acetic acid;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 163884082
• Molecular Formula: C135H99ClN14O30
• Molecular Weight: 2432.80 g/mol
• Exact Mass: 2430.63
• IUPAC Name: acetic acid;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: CC(=O)O.CC1CO1.Cc1ccc(CC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)Nc7ccc(C)cn7)cc6C5=O)cc4)cc2)C3=O)cc1.Cc1ccc(Oc2ccc(N)cc2)cc1.Nc1ccc(CC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)Nc7ccc(N)cc7)cc6C5=O)cc4)cc2)C3=O)cc1.Nc1ccc([N+](=O)[O-])cc1.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C44H30N4O7.C43H29N5O7.C15H8N2O6.C13H13NO.C9H3ClO4.C6H6N2O2.C3H6O.C2H4O2/c1-25-3-6-27(7-4-25)21-38(49)28-8-18-34-36(22-28)43(53)47(41(34)51)30-10-14-32(15-11-30)55-33-16-12-31(13-17-33)48-42(52)35-19-9-29(23-37(35)44(48)54)40(50)46-39-20-5-26(2)24-45-39;44-27-5-1-24(2-6-27)21-38(49)25-3-19-34-36(22-25)42(53)47(40(34)51)30-11-15-32(16-12-30)55-33-17-13-31(14-18-33)48-41(52)35-20-4-26(23-37(35)43(48)54)39(50)46-29-9-7-28(45)8-10-29;18-13(16-9-2-4-10(5-3-9)17(21)22)8-1-6-11-12(7-8)15(20)23-14(11)19;1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;7-5-1-3-6(4-2-5)8(9)10;1-3-2-4-3;1-2(3)4/h3-20,22-24H,21H2,1-2H3,(H,45,46,50);1-20,22-23H,21,44-45H2,(H,46,50);1-7H,(H,16,18);2-9H,14H2,1H3;1-3H;1-4H,7H2;3H,2H2,1H3;1H3,(H,3,4)
• InChIKey: FXIOOZPTKPFEAG-UHFFFAOYSA-N
• XLogP: 23.27
• TPSA: 655.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2432.80
LogP ≤ 5	23.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

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;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide?

The IUPAC name of acetic acid;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide (CID 163884082) is acetic acid;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide.

What is the SMILES notation for acetic acid;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide?

The canonical SMILES for acetic acid;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide is CC(=O)O.CC1CO1.Cc1ccc(CC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)Nc7ccc(C)cn7)cc6C5=O)cc4)cc2)C3=O)cc1.Cc1ccc(Oc2ccc(N)cc2)cc1.Nc1ccc(CC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)Nc7ccc(N)cc7)cc6C5=O)cc4)cc2)C3=O)cc1.Nc1ccc([N+](=O)[O-])cc1.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of acetic acid;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide?

The InChIKey is FXIOOZPTKPFEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O7.C43H29N5O7.C15H8N2O6.C13H13NO.C9H3ClO4.C6H6N2O2.C3H6O.C2H4O2/c1-25-3-6-27(7-4-25)21-38(49)28-8-18-34-36(22-28)43(53)47(41(34)51)30-10-14-32(15-11-30)55-33-16-12-31(13-17-33)48-42(52)35-19-9-29(23-37(35)44(48)54)40(50)46-39-20-5-26(2)24-45-39;44-27-5-1-24(2-6-27)21-38(49)25-3-19-34-36(22-25)42(53)47(40(34)51)30-11-15-32(16-12-30)55-33-17-13-31(14-18-33)48-41(52)35-20-4-26(23-37(35)43(48)54)39(50)46-29-9-7-28(45)8-10-29;18-13(16-9-2-4-10(5-3-9)17(21)22)8-1-6-11-12(7-8)15(20)23-14(11)19;1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;7-5-1-3-6(4-2-5)8(9)10;1-3-2-4-3;1-2(3)4/h3-20,22-24H,21H2,1-2H3,(H,45,46,50);1-20,22-23H,21,44-45H2,(H,46,50);1-7H,(H,16,18);2-9H,14H2,1H3;1-3H;1-4H,7H2;3H,2H2,1H3;1H3,(H,3,4).

What are the key properties of acetic acid;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide?

acetic acid;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 2432.80 g/mol, XLogP of 23.27, 25 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-(4-aminophenyl)-2-[4-[4-[5-[2-(4-aminophenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;4-(4-methylphenoxy)aniline;2-[4-[4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;4-nitroaniline;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 163884082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).