1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C22H17BrFNO4 — CID 5011212

About 1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 5011212) has the molecular formula C22H17BrFNO4 and a molecular weight of 458.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 5011212
• Molecular Formula: C22H17BrFNO4
• Molecular Weight: 458.28 g/mol
• Exact Mass: 457.03
• IUPAC Name: 1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: O=C1c2oc3ccc(F)cc3c(=O)c2C(c2cccc(Br)c2)N1CC1CCCO1
• InChI: InChI=1S/C22H17BrFNO4/c23-13-4-1-3-12(9-13)19-18-20(26)16-10-14(24)6-7-17(16)29-21(18)22(27)25(19)11-15-5-2-8-28-15/h1,3-4,6-7,9-10,15,19H,2,5,8,11H2
• InChIKey: RLIAFSPAXGIAEH-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.28
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 5011212) is 1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(F)cc3c(=O)c2C(c2cccc(Br)c2)N1CC1CCCO1.

What is the InChIKey of 1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is RLIAFSPAXGIAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFNO4/c23-13-4-1-3-12(9-13)19-18-20(26)16-10-14(24)6-7-17(16)29-21(18)22(27)25(19)11-15-5-2-8-28-15/h1,3-4,6-7,9-10,15,19H,2,5,8,11H2.

What are the key properties of 1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 458.28 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-7-fluoro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 5011212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).