8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one

C21H20F3NO4 — CID 5451317

IUPAC8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCc1ccc(C)c(Oc2c(C(F)(F)F)oc3c(CN(C)C)c(O)ccc3c2=O)c1
InChIInChI=1S/C21H20F3NO4/c1-11-5-6-12(2)16(9-11)28-19-17(27)13-7-8-15(26)14(10-25(3)4)18(13)29-20(19)21(22,23)24/h5-9,26H,10H2,1-4H3
InChIKeyAQFYCQMLZRSIOJ-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.99
Rot. Bonds4

About 8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one

8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 5451317) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID5451317
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCc1ccc(C)c(Oc2c(C(F)(F)F)oc3c(CN(C)C)c(O)ccc3c2=O)c1
InChIInChI=1S/C21H20F3NO4/c1-11-5-6-12(2)16(9-11)28-19-17(27)13-7-8-15(26)14(10-25(3)4)18(13)29-20(19)21(22,23)24/h5-9,26H,10H2,1-4H3
InChIKeyAQFYCQMLZRSIOJ-UHFFFAOYSA-N
XLogP4.99
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.99
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

3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 6008824
3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 7902679
3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid)
CID 163355285
3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5322271
8-[(dimethylamino)methyl]-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one
CID 5412998
3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5450018
8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5322444
7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6972968
3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322340
methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2955939
7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322295
3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5449305

Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 5451317) is 8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one is Cc1ccc(C)c(Oc2c(C(F)(F)F)oc3c(CN(C)C)c(O)ccc3c2=O)c1.
What is the InChIKey of 8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is AQFYCQMLZRSIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-11-5-6-12(2)16(9-11)28-19-17(27)13-7-8-15(26)14(10-25(3)4)18(13)29-20(19)21(22,23)24/h5-9,26H,10H2,1-4H3.
What are the key properties of 8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 407.39 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5451317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).