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

C22H18BrNO4 — CID 4667186

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

1-(3-bromophenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4667186) has the molecular formula C22H18BrNO4 and a molecular weight of 440.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4667186
• Molecular Formula: C22H18BrNO4
• Molecular Weight: 440.29 g/mol
• Exact Mass: 439.04
• IUPAC Name: 1-(3-bromophenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: O=C1c2oc3ccccc3c(=O)c2C(c2cccc(Br)c2)N1CC1CCCO1
• InChI: InChI=1S/C22H18BrNO4/c23-14-6-3-5-13(11-14)19-18-20(25)16-8-1-2-9-17(16)28-21(18)22(26)24(19)12-15-7-4-10-27-15/h1-3,5-6,8-9,11,15,19H,4,7,10,12H2
• InChIKey: JHSXLLRMDVIMQX-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.29
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(3-bromophenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4667186) is 1-(3-bromophenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(3-bromophenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccccc3c(=O)c2C(c2cccc(Br)c2)N1CC1CCCO1.

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

The InChIKey is JHSXLLRMDVIMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO4/c23-14-6-3-5-13(11-14)19-18-20(25)16-8-1-2-9-17(16)28-21(18)22(26)24(19)12-15-7-4-10-27-15/h1-3,5-6,8-9,11,15,19H,4,7,10,12H2.

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

1-(3-bromophenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 440.29 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4667186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).