2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid

C23H19F3O3S — CID 45136825

IUPAC2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CSc1ccccc1
InChIInChI=1S/C23H19F3O3S/c1-29-21-10-7-15(12-22(27)28)11-20(21)19-9-8-17(23(24,25)26)13-16(19)14-30-18-5-3-2-4-6-18/h2-11,13H,12,14H2,1H3,(H,27,28)
InChIKeyILYJFTHHBSBBGY-UHFFFAOYSA-N
MW432.46 g/mol
LogP6.30
Rot. Bonds7

About 2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 45136825) has the molecular formula C23H19F3O3S and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID45136825
Molecular FormulaC23H19F3O3S
Molecular Weight432.46 g/mol
Exact Mass432.10
IUPAC Name2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CSc1ccccc1
InChIInChI=1S/C23H19F3O3S/c1-29-21-10-7-15(12-22(27)28)11-20(21)19-9-8-17(23(24,25)26)13-16(19)14-30-18-5-3-2-4-6-18/h2-11,13H,12,14H2,1H3,(H,27,28)
InChIKeyILYJFTHHBSBBGY-UHFFFAOYSA-N
XLogP6.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-(4-Methoxyphenyl)phenyl]sulfanylphenyl]acetic acid
CID 24944977
4-(Thiophen-3-yl)-7-(4-(trifluoromethoxy)phenyl)-2-naphthoic acid
CID 42630806
4-Methyl-2-(4-trifluoromethoxy-4''-trifluoromethyl-[1,1';3',1'']terphenyl-5'-yl)-pentanoic acid
CID 59004733
3-(4-((4-(4-Ethylphenyl)thiophen-3-yl)methoxy)-2,3-dimethylphenyl)propanoic acid
CID 85471695
3-(4-[[3-(4-Ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl)propanoic acid
CID 85472863
3-[4-[[2-(4-Methylsulfanylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 57521915
3-Thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 127035472
3-[3,5-Dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137638911
3-[3-Methyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137642604
3-[4-[[3-(4-Ethylphenyl)thiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 137657968
3-[2,3-Dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137661388
2-[2-(4-Fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid
CID 25095234

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 45136825) is 2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CSc1ccccc1.
What is the InChIKey of 2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is ILYJFTHHBSBBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O3S/c1-29-21-10-7-15(12-22(27)28)11-20(21)19-9-8-17(23(24,25)26)13-16(19)14-30-18-5-3-2-4-6-18/h2-11,13H,12,14H2,1H3,(H,27,28).
What are the key properties of 2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 432.46 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[2-(phenylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 45136825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).