4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid

C25H21F3O5 — CID 70932376

IUPAC4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
SMILESCOC(=O)C(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C25H21F3O5/c1-32-24(31)22(14-23(29)30)18-7-11-21(12-8-18)33-15-16-3-2-4-19(13-16)17-5-9-20(10-6-17)25(26,27)28/h2-13,22H,14-15H2,1H3,(H,29,30)
InChIKeyPQJYZJPOGARJJV-UHFFFAOYSA-N
MW458.43 g/mol
LogP5.68
Rot. Bonds8

About 4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid

4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid (PubChem CID 70932376) has the molecular formula C25H21F3O5 and a molecular weight of 458.43 g/mol. Its IUPAC name is 4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
PubChem CID70932376
Molecular FormulaC25H21F3O5
Molecular Weight458.43 g/mol
Exact Mass458.13
IUPAC Name4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
SMILESCOC(=O)C(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C25H21F3O5/c1-32-24(31)22(14-23(29)30)18-7-11-21(12-8-18)33-15-16-3-2-4-19(13-16)17-5-9-20(10-6-17)25(26,27)28/h2-13,22H,14-15H2,1H3,(H,29,30)
InChIKeyPQJYZJPOGARJJV-UHFFFAOYSA-N
XLogP5.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid with MolForge

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Related Compounds

(3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 162584447
sodium;hydride;(3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 173102427
methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate
CID 59218543
4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 173064196
(3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 59300623
4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate
CID 59132605
(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466
2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid
CID 59219327
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid
CID 70842739
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198
2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 58990641

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid (CID 70932376) is 4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid is COC(=O)C(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid?
The InChIKey is PQJYZJPOGARJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O5/c1-32-24(31)22(14-23(29)30)18-7-11-21(12-8-18)33-15-16-3-2-4-19(13-16)17-5-9-20(10-6-17)25(26,27)28/h2-13,22H,14-15H2,1H3,(H,29,30).
What are the key properties of 4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid?
4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 458.43 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 70932376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).