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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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).