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

C25H24BrNO6 — CID 18820437

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

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820437) has the molecular formula C25H24BrNO6 and a molecular weight of 514.37 g/mol. Its IUPAC name is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18820437
• Molecular Formula: C25H24BrNO6
• Molecular Weight: 514.37 g/mol
• Exact Mass: 513.08
• IUPAC Name: 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CC2CCCO2)cc(Br)c1O
• InChI: InChI=1S/C25H24BrNO6/c1-12-7-16-18(8-13(12)2)33-24-20(22(16)28)21(14-9-17(26)23(29)19(10-14)31-3)27(25(24)30)11-15-5-4-6-32-15/h7-10,15,21,29H,4-6,11H2,1-3H3
• InChIKey: HTZAVGKENXMTFT-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.37
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820437) is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CC2CCCO2)cc(Br)c1O.

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

The InChIKey is HTZAVGKENXMTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO6/c1-12-7-16-18(8-13(12)2)33-24-20(22(16)28)21(14-9-17(26)23(29)19(10-14)31-3)27(25(24)30)11-15-5-4-6-32-15/h7-10,15,21,29H,4-6,11H2,1-3H3.

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

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 514.37 g/mol, XLogP of 4.61, 4 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-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).