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

C23H25F3O5S — CID 57167184

IUPAC2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid
SMILESCOc1ccc(C(S)c2c(CC(CC(C)C)(C(=O)O)C(=O)O)cccc2C(F)(F)F)cc1
InChIInChI=1S/C23H25F3O5S/c1-13(2)11-22(20(27)28,21(29)30)12-15-5-4-6-17(23(24,25)26)18(15)19(32)14-7-9-16(31-3)10-8-14/h4-10,13,19,32H,11-12H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyOATFSJQFGDDGCX-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.48
Rot. Bonds9

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

2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid (PubChem CID 57167184) has the molecular formula C23H25F3O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid.

Molecular Properties

Compound Name2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid
PubChem CID57167184
Molecular FormulaC23H25F3O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Name2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid
SMILESCOc1ccc(C(S)c2c(CC(CC(C)C)(C(=O)O)C(=O)O)cccc2C(F)(F)F)cc1
InChIInChI=1S/C23H25F3O5S/c1-13(2)11-22(20(27)28,21(29)30)12-15-5-4-6-17(23(24,25)26)18(15)19(32)14-7-9-16(31-3)10-8-14/h4-10,13,19,32H,11-12H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyOATFSJQFGDDGCX-UHFFFAOYSA-N
XLogP5.48
TPSA83.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid?
The IUPAC name of 2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid (CID 57167184) is 2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid.
What is the SMILES notation for 2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid?
The canonical SMILES for 2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid is COc1ccc(C(S)c2c(CC(CC(C)C)(C(=O)O)C(=O)O)cccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid?
The InChIKey is OATFSJQFGDDGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O5S/c1-13(2)11-22(20(27)28,21(29)30)12-15-5-4-6-17(23(24,25)26)18(15)19(32)14-7-9-16(31-3)10-8-14/h4-10,13,19,32H,11-12H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid?
2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid has a molecular weight of 470.51 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methoxyphenyl)-sulfanylmethyl]-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropyl)propanedioic acid is sourced from PubChem (CID 57167184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).