2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H33FN2O5 — CID 4705960

About 2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705960) has the molecular formula C28H33FN2O5 and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705960
• Molecular Formula: C28H33FN2O5
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.24
• IUPAC Name: 2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC
• InChI: InChI=1S/C28H33FN2O5/c1-5-6-7-15-35-22-11-9-18(16-23(22)34-4)25-24-26(32)20-17-19(29)10-12-21(20)36-27(24)28(33)31(25)14-8-13-30(2)3/h9-12,16-17,25H,5-8,13-15H2,1-4H3
• InChIKey: NNLYFGQTMNKWDP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	5.01
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]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705960) is 2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC.

What is the InChIKey of 2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is NNLYFGQTMNKWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O5/c1-5-6-7-15-35-22-11-9-18(16-23(22)34-4)25-24-26(32)20-17-19(29)10-12-21(20)36-27(24)28(33)31(25)14-8-13-30(2)3/h9-12,16-17,25H,5-8,13-15H2,1-4H3.

What are the key properties of 2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 496.58 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).