1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C33H42N2O6 — CID 4705275

About 1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705275) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is 1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705275
• Molecular Formula: C33H42N2O6
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.30
• IUPAC Name: 1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC
• InChI: InChI=1S/C33H42N2O6/c1-5-6-7-8-16-40-26-11-10-24(21-28(26)38-4)30-29-31(36)25-19-22(2)23(3)20-27(25)41-32(29)33(37)35(30)13-9-12-34-14-17-39-18-15-34/h10-11,19-21,30H,5-9,12-18H2,1-4H3
• InChIKey: WIWZYLJTOMCZOL-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 81.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705275) is 1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC.

What is the InChIKey of 1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is WIWZYLJTOMCZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-5-6-7-8-16-40-26-11-10-24(21-28(26)38-4)30-29-31(36)25-19-22(2)23(3)20-27(25)41-32(29)33(37)35(30)13-9-12-34-14-17-39-18-15-34/h10-11,19-21,30H,5-9,12-18H2,1-4H3.

What are the key properties of 1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 562.71 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).