3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid

C26H20F3NO4 — CID 59773069

IUPAC3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2c(=O)cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)oc2c1
InChIInChI=1S/C26H20F3NO4/c27-26(28,29)21-13-18(7-9-19(21)17-4-2-1-3-5-17)23-14-22(31)20-8-6-16(12-24(20)34-23)15-30-11-10-25(32)33/h1-9,12-14,30H,10-11,15H2,(H,32,33)
InChIKeyJDJSRYACSNCOQL-UHFFFAOYSA-N
MW467.44 g/mol
LogP5.71
Rot. Bonds7

About 3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid

3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid (PubChem CID 59773069) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is 3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid
PubChem CID59773069
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Name3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2c(=O)cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)oc2c1
InChIInChI=1S/C26H20F3NO4/c27-26(28,29)21-13-18(7-9-19(21)17-4-2-1-3-5-17)23-14-22(31)20-8-6-16(12-24(20)34-23)15-30-11-10-25(32)33/h1-9,12-14,30H,10-11,15H2,(H,32,33)
InChIKeyJDJSRYACSNCOQL-UHFFFAOYSA-N
XLogP5.71
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid
CID 59773052
3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid
CID 59773062
3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
CID 11488190
3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
CID 11168141
2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid
CID 70694325
bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
CID 174493710
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
CID 87416150
7-hydroxy-2-phenylchromen-4-one
CID 5281894
2-[4-phenyl-3-(trifluoromethyl)phenyl]acetate
CID 152563260
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one
CID 101018477

Frequently Asked Questions

What is the IUPAC name of 3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid (CID 59773069) is 3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid is O=C(O)CCNCc1ccc2c(=O)cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)oc2c1.
What is the InChIKey of 3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid?
The InChIKey is JDJSRYACSNCOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4/c27-26(28,29)21-13-18(7-9-19(21)17-4-2-1-3-5-17)23-14-22(31)20-8-6-16(12-24(20)34-23)15-30-11-10-25(32)33/h1-9,12-14,30H,10-11,15H2,(H,32,33).
What are the key properties of 3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid?
3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid has a molecular weight of 467.44 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid is sourced from PubChem (CID 59773069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).