3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid

C28H27F3O6 — CID 58753678

IUPAC3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCCC(C)Oc2ccc(OC(F)(F)F)cc2C(=O)c2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C28H27F3O6/c1-18-16-22(10-8-20(18)9-13-26(32)33)35-15-14-19(2)36-25-12-11-23(37-28(29,30)31)17-24(25)27(34)21-6-4-3-5-7-21/h3-8,10-12,16-17,19H,9,13-15H2,1-2H3,(H,32,33)
InChIKeyMJWBIXJPJOBSGL-UHFFFAOYSA-N
MW516.51 g/mol
LogP6.38
Rot. Bonds12

About 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid

3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid (PubChem CID 58753678) has the molecular formula C28H27F3O6 and a molecular weight of 516.51 g/mol. Its IUPAC name is 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
PubChem CID58753678
Molecular FormulaC28H27F3O6
Molecular Weight516.51 g/mol
Exact Mass516.18
IUPAC Name3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCCC(C)Oc2ccc(OC(F)(F)F)cc2C(=O)c2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C28H27F3O6/c1-18-16-22(10-8-20(18)9-13-26(32)33)35-15-14-19(2)36-25-12-11-23(37-28(29,30)31)17-24(25)27(34)21-6-4-3-5-7-21/h3-8,10-12,16-17,19H,9,13-15H2,1-2H3,(H,32,33)
InChIKeyMJWBIXJPJOBSGL-UHFFFAOYSA-N
XLogP6.38
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(3R)-3-(3-benzoylnaphthalen-2-yl)oxybutoxy]-2-methylphenyl]propanoic acid
CID 58753628
3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid
CID 58753703
methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate
CID 58753765
3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 87922701
3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753835
3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
CID 11784494
3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid
CID 91271731
[5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid
CID 143007374
3-[2-methyl-4-[(3R)-3-quinolin-8-yloxybutoxy]phenyl]propanoic acid
CID 58753891
3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
CID 69424382
methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate
CID 58753955

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid (CID 58753678) is 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid is Cc1cc(OCCC(C)Oc2ccc(OC(F)(F)F)cc2C(=O)c2ccccc2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
The InChIKey is MJWBIXJPJOBSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O6/c1-18-16-22(10-8-20(18)9-13-26(32)33)35-15-14-19(2)36-25-12-11-23(37-28(29,30)31)17-24(25)27(34)21-6-4-3-5-7-21/h3-8,10-12,16-17,19H,9,13-15H2,1-2H3,(H,32,33).
What are the key properties of 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid has a molecular weight of 516.51 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58753678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).