[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium

C23H25F3NO5+ — CID 6259196

IUPAC[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1c(O)ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc12
InChIInChI=1S/C23H24F3NO5/c1-5-27(6-2)12-15-16(28)9-8-14-20(29)19(22(23(24,25)26)32-21(14)15)13-7-10-17(30-3)18(11-13)31-4/h7-11,28H,5-6,12H2,1-4H3/p+1
InChIKeyPVDGCCSFBCNVHP-UHFFFAOYSA-O
MW452.45 g/mol
LogP3.63
Rot. Bonds7

About [3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium

[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium (PubChem CID 6259196) has the molecular formula C23H25F3NO5+ and a molecular weight of 452.45 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium
PubChem CID6259196
Molecular FormulaC23H25F3NO5+
Molecular Weight452.45 g/mol
Exact Mass452.17
IUPAC Name[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1c(O)ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc12
InChIInChI=1S/C23H24F3NO5/c1-5-27(6-2)12-15-16(28)9-8-14-20(29)19(22(23(24,25)26)32-21(14)15)13-7-10-17(30-3)18(11-13)31-4/h7-11,28H,5-6,12H2,1-4H3/p+1
InChIKeyPVDGCCSFBCNVHP-UHFFFAOYSA-O
XLogP3.63
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.63
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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Related Compounds

3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6973380
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6973379
ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275930
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399182
8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one
CID 4609653
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
CID 6988249
8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 5450023
3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 86714338
7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399484
propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2788873
7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322217
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one
CID 110275701

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium (CID 6259196) is [3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium is CC[NH+](CC)Cc1c(O)ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc12.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium?
The InChIKey is PVDGCCSFBCNVHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24F3NO5/c1-5-27(6-2)12-15-16(28)9-8-14-20(29)19(22(23(24,25)26)32-21(14)15)13-7-10-17(30-3)18(11-13)31-4/h7-11,28H,5-6,12H2,1-4H3/p+1.
What are the key properties of [3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium?
[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium has a molecular weight of 452.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium is sourced from PubChem (CID 6259196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).