3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium

C25H28BrN2O4+ — CID 4292274

About 3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium

3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium (PubChem CID 4292274) has the molecular formula C25H28BrN2O4+ and a molecular weight of 500.41 g/mol. Its IUPAC name is 3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium.

Molecular Properties

• Compound Name: 3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium
• PubChem CID: 4292274
• Molecular Formula: C25H28BrN2O4+
• Molecular Weight: 500.41 g/mol
• Exact Mass: 499.12
• IUPAC Name: 3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium
• SMILES: CC[NH+](CC)CCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1cccc(OC)c1
• InChI: InChI=1S/C25H27BrN2O4/c1-4-27(5-2)12-7-13-28-22(16-8-6-9-18(14-16)31-3)21-23(29)19-15-17(26)10-11-20(19)32-24(21)25(28)30/h6,8-11,14-15,22H,4-5,7,12-13H2,1-3H3/p+1
• InChIKey: AFROGZLFPMZUBK-UHFFFAOYSA-O
• XLogP: 3.42
• TPSA: 64.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium?

The IUPAC name of 3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium (CID 4292274) is 3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium.

What is the SMILES notation for 3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium?

The canonical SMILES for 3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium is CC[NH+](CC)CCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1cccc(OC)c1.

What is the InChIKey of 3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium?

The InChIKey is AFROGZLFPMZUBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27BrN2O4/c1-4-27(5-2)12-7-13-28-22(16-8-6-9-18(14-16)31-3)21-23(29)19-15-17(26)10-11-20(19)32-24(21)25(28)30/h6,8-11,14-15,22H,4-5,7,12-13H2,1-3H3/p+1.

What are the key properties of 3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium?

3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium has a molecular weight of 500.41 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium is sourced from PubChem (CID 4292274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).