2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H33NO6S — CID 19120618

About 2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19120618) has the molecular formula C29H33NO6S and a molecular weight of 523.65 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 19120618
• Molecular Formula: C29H33NO6S
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)cc1
• InChI: InChI=1S/C29H33NO6S/c1-4-5-6-7-13-35-22-10-8-20(9-11-22)26-25-27(31)23-15-18(2)19(3)16-24(23)36-28(25)29(32)30(26)21-12-14-37(33,34)17-21/h8-11,15-16,21,26H,4-7,12-14,17H2,1-3H3
• InChIKey: CGGHCZAEANUKCO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 93.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19120618) is 2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)cc1.

What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is CGGHCZAEANUKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6S/c1-4-5-6-7-13-35-22-10-8-20(9-11-22)26-25-27(31)23-15-18(2)19(3)16-24(23)36-28(25)29(32)30(26)21-12-14-37(33,34)17-21/h8-11,15-16,21,26H,4-7,12-14,17H2,1-3H3.

What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 523.65 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19120618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).