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

C21H20F3NO3 — CID 5450023

IUPAC8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
SMILESCCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12
InChIInChI=1S/C21H20F3NO3/c1-3-25(4-2)12-15-16(26)11-10-14-18(27)17(13-8-6-5-7-9-13)20(21(22,23)24)28-19(14)15/h5-11,26H,3-4,12H2,1-2H3
InChIKeyXAIKVBJJAGTVAY-UHFFFAOYSA-N
MW391.39 g/mol
LogP5.03
Rot. Bonds5

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

8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one (PubChem CID 5450023) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
PubChem CID5450023
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
SMILESCCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12
InChIInChI=1S/C21H20F3NO3/c1-3-25(4-2)12-15-16(26)11-10-14-18(27)17(13-8-6-5-7-9-13)20(21(22,23)24)28-19(14)15/h5-11,26H,3-4,12H2,1-2H3
InChIKeyXAIKVBJJAGTVAY-UHFFFAOYSA-N
XLogP5.03
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of 8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one (CID 5450023) is 8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one is CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12.
What is the InChIKey of 8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one?
The InChIKey is XAIKVBJJAGTVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-3-25(4-2)12-15-16(26)11-10-14-18(27)17(13-8-6-5-7-9-13)20(21(22,23)24)28-19(14)15/h5-11,26H,3-4,12H2,1-2H3.
What are the key properties of 8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one?
8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one has a molecular weight of 391.39 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5450023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).