2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid

C23H25F3O5S — CID 19891905

IUPAC2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid
SMILESCOc1ccc(CSc2c(CC(CC(C)C)(C(=O)O)C(=O)O)cccc2C(F)(F)F)cc1
InChIInChI=1S/C23H25F3O5S/c1-14(2)11-22(20(27)28,21(29)30)12-16-5-4-6-18(23(24,25)26)19(16)32-13-15-7-9-17(31-3)10-8-15/h4-10,14H,11-13H2,1-3H3,(H,27,28)(H,29,30)
InChIKeySNVLSGICZJRCEH-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.75
Rot. Bonds10

About 2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid

2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid (PubChem CID 19891905) has the molecular formula C23H25F3O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid.

Molecular Properties

Compound Name2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid
PubChem CID19891905
Molecular FormulaC23H25F3O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Name2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid
SMILESCOc1ccc(CSc2c(CC(CC(C)C)(C(=O)O)C(=O)O)cccc2C(F)(F)F)cc1
InChIInChI=1S/C23H25F3O5S/c1-14(2)11-22(20(27)28,21(29)30)12-16-5-4-6-18(23(24,25)26)19(16)32-13-15-7-9-17(31-3)10-8-15/h4-10,14H,11-13H2,1-3H3,(H,27,28)(H,29,30)
InChIKeySNVLSGICZJRCEH-UHFFFAOYSA-N
XLogP5.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid
CID 57167184
2-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 668862
1-methoxy-4-[[2-(trifluoromethyl)phenyl]methyl]benzene
CID 71499549
3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid
CID 154389531
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 55420710
1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one
CID 82164974
2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
CID 58403888
1-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]benzene
CID 132500103
2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide
CID 154362917
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117411854

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid?
The IUPAC name of 2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid (CID 19891905) is 2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid.
What is the SMILES notation for 2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid?
The canonical SMILES for 2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid is COc1ccc(CSc2c(CC(CC(C)C)(C(=O)O)C(=O)O)cccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid?
The InChIKey is SNVLSGICZJRCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O5S/c1-14(2)11-22(20(27)28,21(29)30)12-16-5-4-6-18(23(24,25)26)19(16)32-13-15-7-9-17(31-3)10-8-15/h4-10,14H,11-13H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid?
2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid has a molecular weight of 470.51 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid is sourced from PubChem (CID 19891905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).