benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione

C74H54N4O14 — CID 160841261

About benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione

benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione (PubChem CID 160841261) has the molecular formula C74H54N4O14 and a molecular weight of 1223.26 g/mol. Its IUPAC name is benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione.

Molecular Properties

• Compound Name: benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione
• PubChem CID: 160841261
• Molecular Formula: C74H54N4O14
• Molecular Weight: 1223.26 g/mol
• Exact Mass: 1222.36
• IUPAC Name: benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione
• SMILES: CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1.CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.Nc1cccc(N)c1
• InChI: InChI=1S/C37H26N2O6.C31H20O8.C6H8N2/c1-37(2,22-8-12-25(13-9-22)44-27-16-18-29-31(20-27)34(41)38-33(29)40)23-10-14-26(15-11-23)45-28-17-19-30-32(21-28)36(43)39(35(30)42)24-6-4-3-5-7-24;1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33;7-5-2-1-3-6(8)4-5/h3-21H,1-2H3,(H,38,40,41);3-16H,1-2H3;1-4H,7-8H2
• InChIKey: SIBHLAOUDKFEOZ-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 259.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.26
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione?

The IUPAC name of benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione (CID 160841261) is benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione.

What is the SMILES notation for benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione?

The canonical SMILES for benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione is CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1.CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.Nc1cccc(N)c1.

What is the InChIKey of benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione?

The InChIKey is SIBHLAOUDKFEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2O6.C31H20O8.C6H8N2/c1-37(2,22-8-12-25(13-9-22)44-27-16-18-29-31(20-27)34(41)38-33(29)40)23-10-14-26(15-11-23)45-28-17-19-30-32(21-28)36(43)39(35(30)42)24-6-4-3-5-7-24;1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33;7-5-2-1-3-6(8)4-5/h3-21H,1-2H3,(H,38,40,41);3-16H,1-2H3;1-4H,7-8H2.

What are the key properties of benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione?

benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione has a molecular weight of 1223.26 g/mol, XLogP of 14.35, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 160841261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).