2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid

C33H27F3O4S — CID 67146537

About 2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid

2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid (PubChem CID 67146537) has the molecular formula C33H27F3O4S and a molecular weight of 576.64 g/mol. Its IUPAC name is 2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid
• PubChem CID: 67146537
• Molecular Formula: C33H27F3O4S
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.16
• IUPAC Name: 2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid
• SMILES: Cc1ccc(C#Cc2ccc(/C(=C\COc3ccc(OC(C)C(=O)O)c(C)c3)c3ccc(C(F)(F)F)cc3)cc2)s1
• InChI: InChI=1S/C33H27F3O4S/c1-21-20-28(14-17-31(21)40-23(3)32(37)38)39-19-18-30(26-10-12-27(13-11-26)33(34,35)36)25-8-5-24(6-9-25)7-16-29-15-4-22(2)41-29/h4-6,8-15,17-18,20,23H,19H2,1-3H3,(H,37,38)/b30-18+
• InChIKey: XVIHFTSMXSAHMA-UXHLAJHPSA-N
• XLogP: 8.15
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid?

The IUPAC name of 2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid (CID 67146537) is 2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid.

What is the SMILES notation for 2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid?

The canonical SMILES for 2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid is Cc1ccc(C#Cc2ccc(/C(=C\COc3ccc(OC(C)C(=O)O)c(C)c3)c3ccc(C(F)(F)F)cc3)cc2)s1.

What is the InChIKey of 2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid?

The InChIKey is XVIHFTSMXSAHMA-UXHLAJHPSA-N. The full InChI is InChI=1S/C33H27F3O4S/c1-21-20-28(14-17-31(21)40-23(3)32(37)38)39-19-18-30(26-10-12-27(13-11-26)33(34,35)36)25-8-5-24(6-9-25)7-16-29-15-4-22(2)41-29/h4-6,8-15,17-18,20,23H,19H2,1-3H3,(H,37,38)/b30-18+.

What are the key properties of 2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid?

2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid has a molecular weight of 576.64 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid is sourced from PubChem (CID 67146537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).