2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione

C198H227N7O19S2 — CID 160822404

About 2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione

2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 160822404) has the molecular formula C198H227N7O19S2 and a molecular weight of 3073.16 g/mol. Its IUPAC name is 2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione
• PubChem CID: 160822404
• Molecular Formula: C198H227N7O19S2
• Molecular Weight: 3073.16 g/mol
• Exact Mass: 3070.65
• IUPAC Name: 2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione
• SMILES: C=CCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCCCCCCCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCCCCCCCSc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCCCN1C(=O)c2cccc3c(OCC)ccc(c23)C1=O.CCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCSc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.COc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O
• InChI: InChI=1S/C34H43NO3.C34H43NO2S.C29H31NO3.C28H31NO3.C28H31NO2S.C27H29NO3.C18H19NO3/c2*1-8-9-10-11-12-13-21-38-29-20-18-26-30-24(29)15-14-16-25(30)31(36)35(32(26)37)28-22-23(33(2,3)4)17-19-27(28)34(5,6)7;1-8-16-33-24-15-13-21-25-19(24)10-9-11-20(25)26(31)30(27(21)32)23-17-18(28(2,3)4)12-14-22(23)29(5,6)7;2*1-8-32-23-15-13-20-24-18(23)10-9-11-19(24)25(30)29(26(20)31)22-16-17(27(2,3)4)12-14-21(22)28(5,6)7;1-26(2,3)16-11-13-20(27(4,5)6)21(15-16)28-24(29)18-10-8-9-17-22(31-7)14-12-19(23(17)18)25(28)30;1-3-5-11-19-17(20)13-8-6-7-12-15(22-4-2)10-9-14(16(12)13)18(19)21/h2*14-20,22H,8-13,21H2,1-7H3;8-15,17H,1,16H2,2-7H3;2*9-16H,8H2,1-7H3;8-15H,1-7H3;6-10H,3-5,11H2,1-2H3
• InChIKey: SFSHKHAMCWVSDP-UHFFFAOYSA-N
• XLogP: 49.32
• TPSA: 307.81 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3073.16
LogP ≤ 5	49.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione (CID 160822404) is 2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione is C=CCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCCCCCCCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCCCCCCCSc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCCCN1C(=O)c2cccc3c(OCC)ccc(c23)C1=O.CCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCSc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.COc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.

What is the InChIKey of 2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione?

The InChIKey is SFSHKHAMCWVSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO3.C34H43NO2S.C29H31NO3.C28H31NO3.C28H31NO2S.C27H29NO3.C18H19NO3/c2*1-8-9-10-11-12-13-21-38-29-20-18-26-30-24(29)15-14-16-25(30)31(36)35(32(26)37)28-22-23(33(2,3)4)17-19-27(28)34(5,6)7;1-8-16-33-24-15-13-21-25-19(24)10-9-11-20(25)26(31)30(27(21)32)23-17-18(28(2,3)4)12-14-22(23)29(5,6)7;2*1-8-32-23-15-13-20-24-18(23)10-9-11-19(24)25(30)29(26(20)31)22-16-17(27(2,3)4)12-14-21(22)28(5,6)7;1-26(2,3)16-11-13-20(27(4,5)6)21(15-16)28-24(29)18-10-8-9-17-22(31-7)14-12-19(23(17)18)25(28)30;1-3-5-11-19-17(20)13-8-6-7-12-15(22-4-2)10-9-14(16(12)13)18(19)21/h2*14-20,22H,8-13,21H2,1-7H3;8-15,17H,1,16H2,2-7H3;2*9-16H,8H2,1-7H3;8-15H,1-7H3;6-10H,3-5,11H2,1-2H3.

What are the key properties of 2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione?

2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 3073.16 g/mol, XLogP of 49.32, 35 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 160822404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).