2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H36N2O5 — CID 4702880

About 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4702880) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4702880
• Molecular Formula: C29H36N2O5
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.26
• IUPAC Name: 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OCC
• InChI: InChI=1S/C29H36N2O5/c1-5-7-10-18-35-23-15-14-20(19-24(23)34-6-2)26-25-27(32)21-12-8-9-13-22(21)36-28(25)29(33)31(26)17-11-16-30(3)4/h8-9,12-15,19,26H,5-7,10-11,16-18H2,1-4H3
• InChIKey: GNVKWFRYIZTMDX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.26
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-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4702880) is 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OCC.

What is the InChIKey of 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is GNVKWFRYIZTMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-5-7-10-18-35-23-15-14-20(19-24(23)34-6-2)26-25-27(32)21-12-8-9-13-22(21)36-28(25)29(33)31(26)17-11-16-30(3)4/h8-9,12-15,19,26H,5-7,10-11,16-18H2,1-4H3.

What are the key properties of 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 492.62 g/mol, XLogP of 5.26, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4702880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).