7-bromo-2-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H19BrN2O6 — CID 18820396

About 7-bromo-2-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-2-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820396) has the molecular formula C26H19BrN2O6 and a molecular weight of 535.35 g/mol. Its IUPAC name is 7-bromo-2-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-2-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18820396
• Molecular Formula: C26H19BrN2O6
• Molecular Weight: 535.35 g/mol
• Exact Mass: 534.04
• IUPAC Name: 7-bromo-2-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1ccc(CCN2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C26H19BrN2O6/c1-34-19-9-2-15(3-10-19)12-13-28-23(16-4-7-18(8-5-16)29(32)33)22-24(30)20-14-17(27)6-11-21(20)35-25(22)26(28)31/h2-11,14,23H,12-13H2,1H3
• InChIKey: YNYNVEUQFZZQTF-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 102.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.35
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-bromo-2-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820396) is 7-bromo-2-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-2-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(CCN2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is YNYNVEUQFZZQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN2O6/c1-34-19-9-2-15(3-10-19)12-13-28-23(16-4-7-18(8-5-16)29(32)33)22-24(30)20-14-17(27)6-11-21(20)35-25(22)26(28)31/h2-11,14,23H,12-13H2,1H3.

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

7-bromo-2-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 535.35 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).