(1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H21BrFNO4 — CID 2005470

About (1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2005470) has the molecular formula C23H21BrFNO4 and a molecular weight of 474.33 g/mol. Its IUPAC name is (1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 2005470
• Molecular Formula: C23H21BrFNO4
• Molecular Weight: 474.33 g/mol
• Exact Mass: 473.06
• IUPAC Name: (1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C23H21BrFNO4/c1-13(2)29-11-3-10-26-20(14-4-7-16(25)8-5-14)19-21(27)17-12-15(24)6-9-18(17)30-22(19)23(26)28/h4-9,12-13,20H,3,10-11H2,1-2H3/t20-/m0/s1
• InChIKey: QGEJFSRUSGWNIK-FQEVSTJZSA-N
• XLogP: 5.05
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.33
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2005470) is (1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for (1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for (1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccc(F)cc1.

What is the InChIKey of (1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is QGEJFSRUSGWNIK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21BrFNO4/c1-13(2)29-11-3-10-26-20(14-4-7-16(25)8-5-14)19-21(27)17-12-15(24)6-9-18(17)30-22(19)23(26)28/h4-9,12-13,20H,3,10-11H2,1-2H3/t20-/m0/s1.

What are the key properties of (1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

(1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 474.33 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2005470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).