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

C23H20Cl2FNO4 — CID 2016622

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

(1S)-1-(3,4-dichlorophenyl)-7-fluoro-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2016622) has the molecular formula C23H20Cl2FNO4 and a molecular weight of 464.32 g/mol. Its IUPAC name is (1S)-1-(3,4-dichlorophenyl)-7-fluoro-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-1-(3,4-dichlorophenyl)-7-fluoro-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 2016622
• Molecular Formula: C23H20Cl2FNO4
• Molecular Weight: 464.32 g/mol
• Exact Mass: 463.08
• IUPAC Name: (1S)-1-(3,4-dichlorophenyl)-7-fluoro-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H20Cl2FNO4/c1-12(2)30-9-3-8-27-20(13-4-6-16(24)17(25)10-13)19-21(28)15-11-14(26)5-7-18(15)31-22(19)23(27)29/h4-7,10-12,20H,3,8-9H2,1-2H3/t20-/m0/s1
• InChIKey: WJUJMLICYPTIHO-FQEVSTJZSA-N
• XLogP: 5.60
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.32
LogP ≤ 5	5.60
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)-1-(3,4-dichlorophenyl)-7-fluoro-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1S)-1-(3,4-dichlorophenyl)-7-fluoro-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2016622) is (1S)-1-(3,4-dichlorophenyl)-7-fluoro-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for (1S)-1-(3,4-dichlorophenyl)-7-fluoro-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is WJUJMLICYPTIHO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20Cl2FNO4/c1-12(2)30-9-3-8-27-20(13-4-6-16(24)17(25)10-13)19-21(28)15-11-14(26)5-7-18(15)31-22(19)23(27)29/h4-7,10-12,20H,3,8-9H2,1-2H3/t20-/m0/s1.

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

(1S)-1-(3,4-dichlorophenyl)-7-fluoro-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 464.32 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(3,4-dichlorophenyl)-7-fluoro-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2016622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).