7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one

C22H22F3NO3 — CID 55861071

IUPAC7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one
SMILESCCCN(Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C)oc12)CC(F)(F)F
InChIInChI=1S/C22H22F3NO3/c1-3-11-26(13-22(23,24)25)12-17-18(27)10-9-16-20(28)19(14(2)29-21(16)17)15-7-5-4-6-8-15/h4-10,27H,3,11-13H2,1-2H3
InChIKeyMOIKWHGDDMSFOC-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.25
Rot. Bonds6

About 7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one

7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one (PubChem CID 55861071) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one
PubChem CID55861071
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one
SMILESCCCN(Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C)oc12)CC(F)(F)F
InChIInChI=1S/C22H22F3NO3/c1-3-11-26(13-22(23,24)25)12-17-18(27)10-9-16-20(28)19(14(2)29-21(16)17)15-7-5-4-6-8-15/h4-10,27H,3,11-13H2,1-2H3
InChIKeyMOIKWHGDDMSFOC-UHFFFAOYSA-N
XLogP5.25
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
8-(3-aminopentan-3-yl)-7-hydroxy-2-methyl-3-phenylchromen-4-one
CID 21159664
7-hydroxy-2-methyl-3-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361809
3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one
CID 5407926
8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenylchromen-4-one
CID 3356015
7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 7126048
7-hydroxy-2-methyl-8-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-phenylchromen-4-one
CID 7529905
2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 78924660
8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 23849799
8-(diethylaminomethyl)-7-hydroxy-3-phenylchromen-4-one;hydrochloride
CID 24746917
8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one
CID 30013804
8-bromo-7-hydroxy-2-methyl-3-phenylchromen-4-one;7-hydroxy-2-methyl-3-phenylchromen-4-one
CID 159926882

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one?
The IUPAC name of 7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one (CID 55861071) is 7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one.
What is the SMILES notation for 7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one?
The canonical SMILES for 7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one is CCCN(Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C)oc12)CC(F)(F)F.
What is the InChIKey of 7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one?
The InChIKey is MOIKWHGDDMSFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-3-11-26(13-22(23,24)25)12-17-18(27)10-9-16-20(28)19(14(2)29-21(16)17)15-7-5-4-6-8-15/h4-10,27H,3,11-13H2,1-2H3.
What are the key properties of 7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one?
7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one has a molecular weight of 405.42 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one is sourced from PubChem (CID 55861071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).