4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate

C121H117N7O39S5 — CID 160842735

About 4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate

4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 160842735) has the molecular formula C121H117N7O39S5 and a molecular weight of 2453.61 g/mol. Its IUPAC name is 4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: 4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 160842735
• Molecular Formula: C121H117N7O39S5
• Molecular Weight: 2453.61 g/mol
• Exact Mass: 2451.60
• IUPAC Name: 4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: CCN(CC)CCCN1C(=O)c2ccc(C(=O)Oc3ccc(C)cc3)cc2C1=O.Cc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CCC(C)S(=O)(=O)O)C3=O)cc1.Cc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CCCCS(=O)(=O)O)C3=O)cc1.Cc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CCCS(=O)(=O)O)C3=O)cc1.Cc1cccc(OC(=O)c2ccc3c(c2)C(=O)N(CCCCS(=O)(=O)O)C3=O)c1.Cc1cccc(OC(=O)c2ccc3c(c2)C(=O)N(CCCS(=O)(=O)O)C3=O)c1
• InChI: InChI=1S/C23H26N2O4.3C20H19NO7S.2C19H17NO7S/c1-4-24(5-2)13-6-14-25-21(26)19-12-9-17(15-20(19)22(25)27)23(28)29-18-10-7-16(3)8-11-18;1-12-3-6-15(7-4-12)28-20(24)14-5-8-16-17(11-14)19(23)21(18(16)22)10-9-13(2)29(25,26)27;1-13-4-7-15(8-5-13)28-20(24)14-6-9-16-17(12-14)19(23)21(18(16)22)10-2-3-11-29(25,26)27;1-13-5-4-6-15(11-13)28-20(24)14-7-8-16-17(12-14)19(23)21(18(16)22)9-2-3-10-29(25,26)27;1-12-3-6-14(7-4-12)27-19(23)13-5-8-15-16(11-13)18(22)20(17(15)21)9-2-10-28(24,25)26;1-12-4-2-5-14(10-12)27-19(23)13-6-7-15-16(11-13)18(22)20(17(15)21)8-3-9-28(24,25)26/h7-12,15H,4-6,13-14H2,1-3H3;3-8,11,13H,9-10H2,1-2H3,(H,25,26,27);4-9,12H,2-3,10-11H2,1H3,(H,25,26,27);4-8,11-12H,2-3,9-10H2,1H3,(H,25,26,27);3-8,11H,2,9-10H2,1H3,(H,24,25,26);2,4-7,10-11H,3,8-9H2,1H3,(H,24,25,26)
• InChIKey: SIFYVIIFLOAZSF-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 657.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 40
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2453.61
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of 4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate (CID 160842735) is 4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for 4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for 4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate is CCN(CC)CCCN1C(=O)c2ccc(C(=O)Oc3ccc(C)cc3)cc2C1=O.Cc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CCC(C)S(=O)(=O)O)C3=O)cc1.Cc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CCCCS(=O)(=O)O)C3=O)cc1.Cc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CCCS(=O)(=O)O)C3=O)cc1.Cc1cccc(OC(=O)c2ccc3c(c2)C(=O)N(CCCCS(=O)(=O)O)C3=O)c1.Cc1cccc(OC(=O)c2ccc3c(c2)C(=O)N(CCCS(=O)(=O)O)C3=O)c1.

What is the InChIKey of 4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is SIFYVIIFLOAZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4.3C20H19NO7S.2C19H17NO7S/c1-4-24(5-2)13-6-14-25-21(26)19-12-9-17(15-20(19)22(25)27)23(28)29-18-10-7-16(3)8-11-18;1-12-3-6-15(7-4-12)28-20(24)14-5-8-16-17(11-14)19(23)21(18(16)22)10-9-13(2)29(25,26)27;1-13-4-7-15(8-5-13)28-20(24)14-6-9-16-17(12-14)19(23)21(18(16)22)10-2-3-11-29(25,26)27;1-13-5-4-6-15(11-13)28-20(24)14-7-8-16-17(12-14)19(23)21(18(16)22)9-2-3-10-29(25,26)27;1-12-3-6-14(7-4-12)27-19(23)13-5-8-15-16(11-13)18(22)20(17(15)21)9-2-10-28(24,25)26;1-12-4-2-5-14(10-12)27-19(23)13-6-7-15-16(11-13)18(22)20(17(15)21)8-3-9-28(24,25)26/h7-12,15H,4-6,13-14H2,1-3H3;3-8,11,13H,9-10H2,1-2H3,(H,25,26,27);4-9,12H,2-3,10-11H2,1H3,(H,25,26,27);4-8,11-12H,2-3,9-10H2,1H3,(H,25,26,27);3-8,11H,2,9-10H2,1H3,(H,24,25,26);2,4-7,10-11H,3,8-9H2,1H3,(H,24,25,26).

What are the key properties of 4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate?

4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 2453.61 g/mol, XLogP of 15.15, 40 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-1-sulfonic acid;4-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]butane-2-sulfonic acid;3-[5-(3-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;3-[5-(4-methylphenoxy)carbonyl-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid;(4-methylphenyl) 2-[3-(diethylamino)propyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 160842735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).