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

C30H36N2O5 — CID 4705262

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

1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705262) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705262
• Molecular Formula: C30H36N2O5
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.26
• IUPAC Name: 1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1
• InChI: InChI=1S/C30H36N2O5/c1-4-5-14-36-23-9-6-8-22(19-23)27-26-28(33)24-17-20(2)21(3)18-25(24)37-29(26)30(34)32(27)11-7-10-31-12-15-35-16-13-31/h6,8-9,17-19,27H,4-5,7,10-16H2,1-3H3
• InChIKey: XDCFTZSGYMRMMM-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.86
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 1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705262) is 1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1.

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

The InChIKey is XDCFTZSGYMRMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-4-5-14-36-23-9-6-8-22(19-23)27-26-28(33)24-17-20(2)21(3)18-25(24)37-29(26)30(34)32(27)11-7-10-31-12-15-35-16-13-31/h6,8-9,17-19,27H,4-5,7,10-16H2,1-3H3.

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

1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 504.63 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).