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

IUPAC2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid
SMILESCc1ccc(C#Cc2ccc(/C(=C\COc3ccc(OC(C)C(=O)O)c(C)c3)c3ccc(C(F)(F)F)cc3)cc2)s1
InChIInChI=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+
InChIKeyXVIHFTSMXSAHMA-UXHLAJHPSA-N
MW576.64 g/mol
LogP8.15
Rot. Bonds8

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 Name2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid
PubChem CID67146537
Molecular FormulaC33H27F3O4S
Molecular Weight576.64 g/mol
Exact Mass576.16
IUPAC Name2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid
SMILESCc1ccc(C#Cc2ccc(/C(=C\COc3ccc(OC(C)C(=O)O)c(C)c3)c3ccc(C(F)(F)F)cc3)cc2)s1
InChIInChI=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+
InChIKeyXVIHFTSMXSAHMA-UXHLAJHPSA-N
XLogP8.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).