3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid

C26H24F3NO5 — CID 58853614

IUPAC3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
SMILESCOc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(CCC(=O)O)c(C)c2)c1
InChIInChI=1S/C26H24F3NO5/c1-16-12-21(9-6-18(16)7-11-24(31)32)35-20-5-3-4-17(13-20)15-30-25(33)22-10-8-19(26(27,28)29)14-23(22)34-2/h3-6,8-10,12-14H,7,11,15H2,1-2H3,(H,30,33)(H,31,32)
InChIKeySZXWIQXTGREVLR-UHFFFAOYSA-N
MW487.47 g/mol
LogP5.76
Rot. Bonds9

About 3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid

3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid (PubChem CID 58853614) has the molecular formula C26H24F3NO5 and a molecular weight of 487.47 g/mol. Its IUPAC name is 3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
PubChem CID58853614
Molecular FormulaC26H24F3NO5
Molecular Weight487.47 g/mol
Exact Mass487.16
IUPAC Name3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
SMILESCOc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(CCC(=O)O)c(C)c2)c1
InChIInChI=1S/C26H24F3NO5/c1-16-12-21(9-6-18(16)7-11-24(31)32)35-20-5-3-4-17(13-20)15-30-25(33)22-10-8-19(26(27,28)29)14-23(22)34-2/h3-6,8-10,12-14H,7,11,15H2,1-2H3,(H,30,33)(H,31,32)
InChIKeySZXWIQXTGREVLR-UHFFFAOYSA-N
XLogP5.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid
CID 58853599
3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
CID 58853567
3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid
CID 58853811
3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid
CID 58853583
3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid
CID 58853748
3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid
CID 58853540
3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853794
2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 143058601
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853641
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
CID 11386886
N-[(3-hydroxyphenyl)methyl]-2,4-dimethoxybenzamide
CID 61018179

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid (CID 58853614) is 3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid is COc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(CCC(=O)O)c(C)c2)c1.
What is the InChIKey of 3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid?
The InChIKey is SZXWIQXTGREVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO5/c1-16-12-21(9-6-18(16)7-11-24(31)32)35-20-5-3-4-17(13-20)15-30-25(33)22-10-8-19(26(27,28)29)14-23(22)34-2/h3-6,8-10,12-14H,7,11,15H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid has a molecular weight of 487.47 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58853614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).