[3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium

C₂₃H₂₃F₃NO₅+ — CID 1386514

About [3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium

[3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium (PubChem CID 1386514) has the molecular formula C₂₃H₂₃F₃NO₅+ and a molecular weight of 450.43 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium.

Molecular Properties

• Compound Name: [3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium
• PubChem CID: 1386514
• Molecular Formula: C₂₃H₂₃F₃NO₅+
• Molecular Weight: 450.43 g/mol
• Exact Mass: 450.15
• IUPAC Name: [3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium
• SMILES: CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C(F)(F)F)oc2c(C[NH+](C)C)c1O
• InChI: InChI=1S/C23H22F3NO5/c1-4-5-13-8-14-20(29)18(12-6-7-16-17(9-12)31-11-30-16)22(23(24,25)26)32-21(14)15(19(13)28)10-27(2)3/h6-9,28H,4-5,10-11H2,1-3H3/p+1
• InChIKey: CDILAJWKTPHBAE-UHFFFAOYSA-O
• XLogP: 3.51
• TPSA: 73.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.43
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium?

The IUPAC name of [3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium (CID 1386514) is [3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium.

What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium?

The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium is CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C(F)(F)F)oc2c(C[NH+](C)C)c1O.

What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium?

The InChIKey is CDILAJWKTPHBAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22F3NO5/c1-4-5-13-8-14-20(29)18(12-6-7-16-17(9-12)31-11-30-16)22(23(24,25)26)32-21(14)15(19(13)28)10-27(2)3/h6-9,28H,4-5,10-11H2,1-3H3/p+1.

What are the key properties of [3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium?

[3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium has a molecular weight of 450.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium is sourced from PubChem (CID 1386514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 1386514 — identifiers, structure, computed properties (public domain)

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