2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C24H21F3O3S — CID 45280293

IUPAC2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CSCc1ccccc1
InChIInChI=1S/C24H21F3O3S/c1-30-22-10-7-17(12-23(28)29)11-21(22)20-9-8-19(24(25,26)27)13-18(20)15-31-14-16-5-3-2-4-6-16/h2-11,13H,12,14-15H2,1H3,(H,28,29)
InChIKeyMVTHRUIAXZHRBC-UHFFFAOYSA-N
MW446.49 g/mol
LogP6.44
Rot. Bonds8

About 2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 45280293) has the molecular formula C24H21F3O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID45280293
Molecular FormulaC24H21F3O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC Name2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CSCc1ccccc1
InChIInChI=1S/C24H21F3O3S/c1-30-22-10-7-17(12-23(28)29)11-21(22)20-9-8-19(24(25,26)27)13-18(20)15-31-14-16-5-3-2-4-6-16/h2-11,13H,12,14-15H2,1H3,(H,28,29)
InChIKeyMVTHRUIAXZHRBC-UHFFFAOYSA-N
XLogP6.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-{4-Methoxy-3-[3-(4-trifluoromethyl-phenyl)-propyl]-benzyl}-butyric acid
CID 11090513
3-[4-({4'-[2-(Ethylsulfonyl)ethoxy]-2',6'-dimethylbiphenyl-3-yl}methoxy)-2-fluorophenyl]propanoic acid
CID 11226058
3-{4-[(2'',6''-Dimethylbiphenyl-3-yl)methoxy]-2,6-difluorophenyl}propanoic Acid
CID 23082739
3-{4-[(2'',4''-Dimethylbiphenyl-3-yl)methoxy]phenyl}propanoic Acid
CID 51350407
2-[4-(Cyclopropylmethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 58150570
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
2-[4-(4-Fluoro-benzyl)-7-methoxy-naphthalen-1-yl]-propionic acid
CID 44324214
3-(2-(3-(2-(Benzyloxy)-5-methylphenyl)propyl)phenyl)propanoic acid
CID 44419350
3-[4-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 51350135
3-[3-Methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 137638995
3-[2,3-Dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137661388

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 45280293) is 2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CSCc1ccccc1.
What is the InChIKey of 2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is MVTHRUIAXZHRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O3S/c1-30-22-10-7-17(12-23(28)29)11-21(22)20-9-8-19(24(25,26)27)13-18(20)15-31-14-16-5-3-2-4-6-16/h2-11,13H,12,14-15H2,1H3,(H,28,29).
What are the key properties of 2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 446.49 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 45280293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).