1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H28BrNO6 — CID 18820505

About 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820505) has the molecular formula C26H28BrNO6 and a molecular weight of 530.42 g/mol. Its IUPAC name is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18820505
• Molecular Formula: C26H28BrNO6
• Molecular Weight: 530.42 g/mol
• Exact Mass: 529.11
• IUPAC Name: 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc(Br)c1O
• InChI: InChI=1S/C26H28BrNO6/c1-13(2)33-8-6-7-28-22(16-11-18(27)24(30)20(12-16)32-5)21-23(29)17-9-14(3)15(4)10-19(17)34-25(21)26(28)31/h9-13,22,30H,6-8H2,1-5H3
• InChIKey: IDYFPOHAHNXKCW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.42
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
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 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820505) is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc(Br)c1O.

What is the InChIKey of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is IDYFPOHAHNXKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO6/c1-13(2)33-8-6-7-28-22(16-11-18(27)24(30)20(12-16)32-5)21-23(29)17-9-14(3)15(4)10-19(17)34-25(21)26(28)31/h9-13,22,30H,6-8H2,1-5H3.

What are the key properties of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 530.42 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).