7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate

C23H20F3O9- — CID 78577500

IUPAC7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate
SMILESCOc1ccc(Oc2c(C(F)(F)F)oc3c(CC(C)C)c(O)ccc3c2=O)cc1.O=C([O-])C(=O)O
InChIInChI=1S/C21H19F3O5.C2H2O4/c1-11(2)10-15-16(25)9-8-14-17(26)19(20(21(22,23)24)29-18(14)15)28-13-6-4-12(27-3)5-7-13;3-1(4)2(5)6/h4-9,11,25H,10H2,1-3H3;(H,3,4)(H,5,6)/p-1
InChIKeyBWQBIPNGTMGXCQ-UHFFFAOYSA-M
MW497.40 g/mol
LogP3.34
Rot. Bonds5

About 7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate

7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate (PubChem CID 78577500) has the molecular formula C23H20F3O9- and a molecular weight of 497.40 g/mol. Its IUPAC name is 7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate
PubChem CID78577500
Molecular FormulaC23H20F3O9-
Molecular Weight497.40 g/mol
Exact Mass497.11
IUPAC Name7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate
SMILESCOc1ccc(Oc2c(C(F)(F)F)oc3c(CC(C)C)c(O)ccc3c2=O)cc1.O=C([O-])C(=O)O
InChIInChI=1S/C21H19F3O5.C2H2O4/c1-11(2)10-15-16(25)9-8-14-17(26)19(20(21(22,23)24)29-18(14)15)28-13-6-4-12(27-3)5-7-13;3-1(4)2(5)6/h4-9,11,25H,10H2,1-3H3;(H,3,4)(H,5,6)/p-1
InChIKeyBWQBIPNGTMGXCQ-UHFFFAOYSA-M
XLogP3.34
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5322444
3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid)
CID 163355285
[7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium
CID 7905375
[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
CID 7905376
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450758
propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95399348
[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl-dimethylazanium
CID 7523443
8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450761
3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5449305
[3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
CID 7905399
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
7-methoxy-3-(4-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 2406943

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate?
The IUPAC name of 7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate (CID 78577500) is 7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate?
The canonical SMILES for 7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate is COc1ccc(Oc2c(C(F)(F)F)oc3c(CC(C)C)c(O)ccc3c2=O)cc1.O=C([O-])C(=O)O.
What is the InChIKey of 7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate?
The InChIKey is BWQBIPNGTMGXCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19F3O5.C2H2O4/c1-11(2)10-15-16(25)9-8-14-17(26)19(20(21(22,23)24)29-18(14)15)28-13-6-4-12(27-3)5-7-13;3-1(4)2(5)6/h4-9,11,25H,10H2,1-3H3;(H,3,4)(H,5,6)/p-1.
What are the key properties of 7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate?
7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate has a molecular weight of 497.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 78577500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).