[(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate

C21H17F4NO8 — CID 44655254

IUPAC[(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate
SMILESC[C@@H]([NH2+]Cc1c(O)cc(O)c2c(=O)c(-c3ccc(F)cc3)coc12)C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H16FNO6.C2HF3O2/c1-9(19(25)26)21-7-12-14(22)6-15(23)16-17(24)13(8-27-18(12)16)10-2-4-11(20)5-3-10;3-2(4,5)1(6)7/h2-6,8-9,21-23H,7H2,1H3,(H,25,26);(H,6,7)/t9-;/m1./s1
InChIKeyOYXFLQAYPOBDLS-SBSPUUFOSA-N
MW487.36 g/mol
LogP0.85
Rot. Bonds5

About [(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate

[(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate (PubChem CID 44655254) has the molecular formula C21H17F4NO8 and a molecular weight of 487.36 g/mol. Its IUPAC name is [(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate
PubChem CID44655254
Molecular FormulaC21H17F4NO8
Molecular Weight487.36 g/mol
Exact Mass487.09
IUPAC Name[(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate
SMILESC[C@@H]([NH2+]Cc1c(O)cc(O)c2c(=O)c(-c3ccc(F)cc3)coc12)C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H16FNO6.C2HF3O2/c1-9(19(25)26)21-7-12-14(22)6-15(23)16-17(24)13(8-27-18(12)16)10-2-4-11(20)5-3-10;3-2(4,5)1(6)7/h2-6,8-9,21-23H,7H2,1H3,(H,25,26);(H,6,7)/t9-;/m1./s1
InChIKeyOYXFLQAYPOBDLS-SBSPUUFOSA-N
XLogP0.85
TPSA164.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 [(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate (CID 44655254) is [(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate is C[C@@H]([NH2+]Cc1c(O)cc(O)c2c(=O)c(-c3ccc(F)cc3)coc12)C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of [(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is OYXFLQAYPOBDLS-SBSPUUFOSA-N. The full InChI is InChI=1S/C19H16FNO6.C2HF3O2/c1-9(19(25)26)21-7-12-14(22)6-15(23)16-17(24)13(8-27-18(12)16)10-2-4-11(20)5-3-10;3-2(4,5)1(6)7/h2-6,8-9,21-23H,7H2,1H3,(H,25,26);(H,6,7)/t9-;/m1./s1.
What are the key properties of [(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate?
[(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 487.36 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 44655254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).