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

C28H25BrN2O5 — CID 4708771

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

7-bromo-1-(3-methoxy-4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4708771) has the molecular formula C28H25BrN2O5 and a molecular weight of 549.42 g/mol. Its IUPAC name is 7-bromo-1-(3-methoxy-4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(3-methoxy-4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4708771
• Molecular Formula: C28H25BrN2O5
• Molecular Weight: 549.42 g/mol
• Exact Mass: 548.09
• IUPAC Name: 7-bromo-1-(3-methoxy-4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccccn2)cc1OC
• InChI: InChI=1S/C28H25BrN2O5/c1-3-4-7-14-35-21-11-9-17(15-22(21)34-2)25-24-26(32)19-16-18(29)10-12-20(19)36-27(24)28(33)31(25)23-8-5-6-13-30-23/h5-6,8-13,15-16,25H,3-4,7,14H2,1-2H3
• InChIKey: GGVMLMOHFMHXEX-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.42
LogP ≤ 5	6.28
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-(3-methoxy-4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-1-(3-methoxy-4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4708771) is 7-bromo-1-(3-methoxy-4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-1-(3-methoxy-4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccccn2)cc1OC.

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

The InChIKey is GGVMLMOHFMHXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O5/c1-3-4-7-14-35-21-11-9-17(15-22(21)34-2)25-24-26(32)19-16-18(29)10-12-20(19)36-27(24)28(33)31(25)23-8-5-6-13-30-23/h5-6,8-13,15-16,25H,3-4,7,14H2,1-2H3.

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

7-bromo-1-(3-methoxy-4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 549.42 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(3-methoxy-4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4708771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).