3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid

C28H28ClF3O4 — CID 58753776

IUPAC3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccc(Cl)cc2)ccc1CCC(=O)O
InChIInChI=1S/C28H28ClF3O4/c1-3-19-16-24(11-6-20(19)7-13-27(33)34)35-15-14-18(2)36-26-12-8-22(28(30,31)32)17-25(26)21-4-9-23(29)10-5-21/h4-6,8-12,16-18H,3,7,13-15H2,1-2H3,(H,33,34)/t18-/m1/s1
InChIKeyNWWPARUIECQORS-GOSISDBHSA-N
MW520.98 g/mol
LogP7.84
Rot. Bonds11

About 3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid

3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid (PubChem CID 58753776) has the molecular formula C28H28ClF3O4 and a molecular weight of 520.98 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid
PubChem CID58753776
Molecular FormulaC28H28ClF3O4
Molecular Weight520.98 g/mol
Exact Mass520.16
IUPAC Name3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccc(Cl)cc2)ccc1CCC(=O)O
InChIInChI=1S/C28H28ClF3O4/c1-3-19-16-24(11-6-20(19)7-13-27(33)34)35-15-14-18(2)36-26-12-8-22(28(30,31)32)17-25(26)21-4-9-23(29)10-5-21/h4-6,8-12,16-18H,3,7,13-15H2,1-2H3,(H,33,34)/t18-/m1/s1
InChIKeyNWWPARUIECQORS-GOSISDBHSA-N
XLogP7.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate
CID 58753848
3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
CID 69424382
3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid
CID 58753990
3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753678
3-[2-ethyl-4-(2-methylpropoxy)phenyl]propanoic acid
CID 82551979
3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid
CID 66626132
3-[4-[(3R)-3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid
CID 58031777
3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid
CID 58753703
3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
CID 11784494
3-[2-(methylaminomethyl)-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 142193850
3-[4-[(3R)-3-(3-benzoylnaphthalen-2-yl)oxybutoxy]-2-methylphenyl]propanoic acid
CID 58753628
3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 85471958

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid (CID 58753776) is 3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid is CCc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccc(Cl)cc2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid?
The InChIKey is NWWPARUIECQORS-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28ClF3O4/c1-3-19-16-24(11-6-20(19)7-13-27(33)34)35-15-14-18(2)36-26-12-8-22(28(30,31)32)17-25(26)21-4-9-23(29)10-5-21/h4-6,8-12,16-18H,3,7,13-15H2,1-2H3,(H,33,34)/t18-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid?
3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid has a molecular weight of 520.98 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid is sourced from PubChem (CID 58753776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).