4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid

C22H18F3NO4S — CID 24746101

IUPAC4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C22H18F3NO4S/c23-22(24,25)21-18(14-4-2-1-3-5-14)12-17(31-21)13-30-16-8-6-15(7-9-16)26-19(27)10-11-20(28)29/h1-9,12H,10-11,13H2,(H,26,27)(H,28,29)
InChIKeyALZSPKVCIQDLAR-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.82
Rot. Bonds8

About 4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid

4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid (PubChem CID 24746101) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is 4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
PubChem CID24746101
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C22H18F3NO4S/c23-22(24,25)21-18(14-4-2-1-3-5-14)12-17(31-21)13-30-16-8-6-15(7-9-16)26-19(27)10-11-20(28)29/h1-9,12H,10-11,13H2,(H,26,27)(H,28,29)
InChIKeyALZSPKVCIQDLAR-UHFFFAOYSA-N
XLogP5.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The IUPAC name of 4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid (CID 24746101) is 4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid is O=C(O)CCC(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1.
What is the InChIKey of 4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The InChIKey is ALZSPKVCIQDLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c23-22(24,25)21-18(14-4-2-1-3-5-14)12-17(31-21)13-30-16-8-6-15(7-9-16)26-19(27)10-11-20(28)29/h1-9,12H,10-11,13H2,(H,26,27)(H,28,29).
What are the key properties of 4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid has a molecular weight of 449.45 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid is sourced from PubChem (CID 24746101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).