7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H21BrN2O4 — CID 4708781

About 7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4708781) has the molecular formula C26H21BrN2O4 and a molecular weight of 505.37 g/mol. Its IUPAC name is 7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4708781
• Molecular Formula: C26H21BrN2O4
• Molecular Weight: 505.37 g/mol
• Exact Mass: 504.07
• IUPAC Name: 7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccccn2)cc1
• InChI: InChI=1S/C26H21BrN2O4/c1-2-3-14-32-18-10-7-16(8-11-18)23-22-24(30)19-15-17(27)9-12-20(19)33-25(22)26(31)29(23)21-6-4-5-13-28-21/h4-13,15,23H,2-3,14H2,1H3
• InChIKey: OWSGVJVNVUMILW-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 72.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.37
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4708781) is 7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccccn2)cc1.

What is the InChIKey of 7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is OWSGVJVNVUMILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O4/c1-2-3-14-32-18-10-7-16(8-11-18)23-22-24(30)19-15-17(27)9-12-20(19)33-25(22)26(31)29(23)21-6-4-5-13-28-21/h4-13,15,23H,2-3,14H2,1H3.

What are the key properties of 7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 505.37 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4708781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).