4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid

C27H25FO5S — CID 54120256

IUPAC4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid
SMILESO=C(C=C(CC(OCCc1ccccc1)c1cccs1)C(=O)O)OCC=Cc1ccc(F)cc1
InChIInChI=1S/C27H25FO5S/c28-23-12-10-21(11-13-23)8-4-15-33-26(29)19-22(27(30)31)18-24(25-9-5-17-34-25)32-16-14-20-6-2-1-3-7-20/h1-13,17,19,24H,14-16,18H2,(H,30,31)
InChIKeyNNEPMUZKEAHEAZ-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.85
Rot. Bonds12

About 4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid

4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid (PubChem CID 54120256) has the molecular formula C27H25FO5S and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid
PubChem CID54120256
Molecular FormulaC27H25FO5S
Molecular Weight480.56 g/mol
Exact Mass480.14
IUPAC Name4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid
SMILESO=C(C=C(CC(OCCc1ccccc1)c1cccs1)C(=O)O)OCC=Cc1ccc(F)cc1
InChIInChI=1S/C27H25FO5S/c28-23-12-10-21(11-13-23)8-4-15-33-26(29)19-22(27(30)31)18-24(25-9-5-17-34-25)32-16-14-20-6-2-1-3-7-20/h1-13,17,19,24H,14-16,18H2,(H,30,31)
InChIKeyNNEPMUZKEAHEAZ-UHFFFAOYSA-N
XLogP5.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid (CID 54120256) is 4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid is O=C(C=C(CC(OCCc1ccccc1)c1cccs1)C(=O)O)OCC=Cc1ccc(F)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid?
The InChIKey is NNEPMUZKEAHEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FO5S/c28-23-12-10-21(11-13-23)8-4-15-33-26(29)19-22(27(30)31)18-24(25-9-5-17-34-25)32-16-14-20-6-2-1-3-7-20/h1-13,17,19,24H,14-16,18H2,(H,30,31).
What are the key properties of 4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid?
4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid has a molecular weight of 480.56 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)prop-2-enoxy]-4-oxo-2-[2-(2-phenylethoxy)-2-thiophen-2-ylethyl]but-2-enoic acid is sourced from PubChem (CID 54120256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).