8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one

C23H24F3NO4 — CID 5322444

IUPAC8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC)CC)c(O)ccc3c2=O)cc1
InChIInChI=1S/C23H24F3NO4/c1-4-14-7-9-15(10-8-14)30-21-19(29)16-11-12-18(28)17(13-27(5-2)6-3)20(16)31-22(21)23(24,25)26/h7-12,28H,4-6,13H2,1-3H3
InChIKeyMDWVXZPARGVMMJ-UHFFFAOYSA-N
MW435.44 g/mol
LogP5.71
Rot. Bonds7

About 8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one

8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 5322444) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID5322444
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC)CC)c(O)ccc3c2=O)cc1
InChIInChI=1S/C23H24F3NO4/c1-4-14-7-9-15(10-8-14)30-21-19(29)16-11-12-18(28)17(13-27(5-2)6-3)20(16)31-22(21)23(24,25)26/h7-12,28H,4-6,13H2,1-3H3
InChIKeyMDWVXZPARGVMMJ-UHFFFAOYSA-N
XLogP5.71
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 5450023
3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid)
CID 163355285
[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
CID 7905376
[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
CID 7905416
7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate
CID 78577500
8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5451317
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450758
3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5322271
[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate
CID 71967292
propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95399348
3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322340
[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(4-tert-butylphenyl)prop-2-enoate
CID 71967263

Frequently Asked Questions

What is the IUPAC name of 8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 5322444) is 8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one is CCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC)CC)c(O)ccc3c2=O)cc1.
What is the InChIKey of 8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is MDWVXZPARGVMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO4/c1-4-14-7-9-15(10-8-14)30-21-19(29)16-11-12-18(28)17(13-27(5-2)6-3)20(16)31-22(21)23(24,25)26/h7-12,28H,4-6,13H2,1-3H3.
What are the key properties of 8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 435.44 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5322444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).