7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H25BrN2O5 — CID 18819716

About 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819716) has the molecular formula C28H25BrN2O5 and a molecular weight of 549.42 g/mol. Its IUPAC name is 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819716
• Molecular Formula: C28H25BrN2O5
• Molecular Weight: 549.42 g/mol
• Exact Mass: 548.09
• IUPAC Name: 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC
• InChI: InChI=1S/C28H25BrN2O5/c1-4-5-13-35-21-11-9-17(14-22(21)34-3)25-24-26(32)19-15-18(29)10-12-20(19)36-27(24)28(33)31(25)23-8-6-7-16(2)30-23/h6-12,14-15,25H,4-5,13H2,1-3H3
• InChIKey: QUBMIFBBRMDCDD-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.42
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819716) is 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC.

What is the InChIKey of 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is QUBMIFBBRMDCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O5/c1-4-5-13-35-21-11-9-17(14-22(21)34-3)25-24-26(32)19-15-18(29)10-12-20(19)36-27(24)28(33)31(25)23-8-6-7-16(2)30-23/h6-12,14-15,25H,4-5,13H2,1-3H3.

What are the key properties of 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 549.42 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).