3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium

C25H29N2O4+ — CID 2003313

About 3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium

3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (PubChem CID 2003313) has the molecular formula C25H29N2O4+ and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
• PubChem CID: 2003313
• Molecular Formula: C25H29N2O4+
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.21
• IUPAC Name: 3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
• SMILES: CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)c1
• InChI: InChI=1S/C25H28N2O4/c1-4-15-30-18-10-7-9-17(16-18)22-21-23(28)19-11-5-6-12-20(19)31-24(21)25(29)27(22)14-8-13-26(2)3/h5-7,9-12,16,22H,4,8,13-15H2,1-3H3/p+1/t22-/m1/s1
• InChIKey: ZMMCDIKLSSWXRG-JOCHJYFZSA-O
• XLogP: 2.66
• TPSA: 64.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

The IUPAC name of 3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (CID 2003313) is 3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.

What is the SMILES notation for 3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

The canonical SMILES for 3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)c1.

What is the InChIKey of 3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

The InChIKey is ZMMCDIKLSSWXRG-JOCHJYFZSA-O. The full InChI is InChI=1S/C25H28N2O4/c1-4-15-30-18-10-7-9-17(16-18)22-21-23(28)19-11-5-6-12-20(19)31-24(21)25(29)27(22)14-8-13-26(2)3/h5-7,9-12,16,22H,4,8,13-15H2,1-3H3/p+1/t22-/m1/s1.

What are the key properties of 3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium has a molecular weight of 421.52 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is sourced from PubChem (CID 2003313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).