2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid

C24H19F3O5 — CID 87275718

IUPAC2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C=O)cc2)c1
InChIInChI=1S/C24H19F3O5/c1-14(23(30)31)16-3-2-4-17(11-16)15-5-8-19(9-6-15)32-13-18-7-10-21(24(25,26)27)22(29)20(18)12-28/h2-12,14,29H,13H2,1H3,(H,30,31)
InChIKeyOWOJUXBPESDFRF-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.66
Rot. Bonds7

About 2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid

2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid (PubChem CID 87275718) has the molecular formula C24H19F3O5 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid
PubChem CID87275718
Molecular FormulaC24H19F3O5
Molecular Weight444.41 g/mol
Exact Mass444.12
IUPAC Name2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C=O)cc2)c1
InChIInChI=1S/C24H19F3O5/c1-14(23(30)31)16-3-2-4-17(11-16)15-5-8-19(9-6-15)32-13-18-7-10-21(24(25,26)27)22(29)20(18)12-28/h2-12,14,29H,13H2,1H3,(H,30,31)
InChIKeyOWOJUXBPESDFRF-UHFFFAOYSA-N
XLogP5.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate
CID 86617408
2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid
CID 11584574
2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514336
2-[3-(3-hydroxyphenyl)phenyl]propanoic acid
CID 176514338
2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 176514359
ethyl 2-[3-[2-formyl-3-methoxy-4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 118619879
2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 67119246
tert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate
CID 90984419
2-(3-prop-2-enoxyphenyl)propanoic acid
CID 156638364
2-[3-(3-ethylphenyl)phenyl]propanoic acid
CID 176514342
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid
CID 46836407

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid (CID 87275718) is 2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid is CC(C(=O)O)c1cccc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C=O)cc2)c1.
What is the InChIKey of 2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid?
The InChIKey is OWOJUXBPESDFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O5/c1-14(23(30)31)16-3-2-4-17(11-16)15-5-8-19(9-6-15)32-13-18-7-10-21(24(25,26)27)22(29)20(18)12-28/h2-12,14,29H,13H2,1H3,(H,30,31).
What are the key properties of 2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid?
2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid has a molecular weight of 444.41 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 87275718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).