2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H35FN2O4 — CID 4705518

About 2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705518) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705518
• Molecular Formula: C29H35FN2O4
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.26
• IUPAC Name: 2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN(CC)CC)cc1
• InChI: InChI=1S/C29H35FN2O4/c1-4-7-8-9-18-35-22-13-10-20(11-14-22)26-25-27(33)23-19-21(30)12-15-24(23)36-28(25)29(34)32(26)17-16-31(5-2)6-3/h10-15,19,26H,4-9,16-18H2,1-3H3
• InChIKey: HVAQVQQDUKOHDD-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705518) is 2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN(CC)CC)cc1.

What is the InChIKey of 2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is HVAQVQQDUKOHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-4-7-8-9-18-35-22-13-10-20(11-14-22)26-25-27(33)23-19-21(30)12-15-24(23)36-28(25)29(34)32(26)17-16-31(5-2)6-3/h10-15,19,26H,4-9,16-18H2,1-3H3.

What are the key properties of 2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 494.61 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).