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

C23H23F3NO5+ — CID 1386514

IUPAC[3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium
SMILESCCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C(F)(F)F)oc2c(C[NH+](C)C)c1O
InChIInChI=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
InChIKeyCDILAJWKTPHBAE-UHFFFAOYSA-O
MW450.43 g/mol
LogP3.51
Rot. Bonds5

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 CID1386514
Molecular FormulaC23H23F3NO5+
Molecular Weight450.43 g/mol
Exact Mass450.15
IUPAC Name[3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium
SMILESCCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C(F)(F)F)oc2c(C[NH+](C)C)c1O
InChIInChI=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
InChIKeyCDILAJWKTPHBAE-UHFFFAOYSA-O
XLogP3.51
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).