3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid

C25H26O5S — CID 68558572

IUPAC3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCc2sc(-c3ccc(C(C)=O)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C25H26O5S/c1-4-29-22(25(27)28)14-18-5-11-21(12-6-18)30-15-24-16(2)13-23(31-24)20-9-7-19(8-10-20)17(3)26/h5-13,22H,4,14-15H2,1-3H3,(H,27,28)
InChIKeyFEGJNBUOIUMERQ-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.54
Rot. Bonds10

About 3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 68558572) has the molecular formula C25H26O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID68558572
Molecular FormulaC25H26O5S
Molecular Weight438.55 g/mol
Exact Mass438.15
IUPAC Name3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCc2sc(-c3ccc(C(C)=O)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C25H26O5S/c1-4-29-22(25(27)28)14-18-5-11-21(12-6-18)30-15-24-16(2)13-23(31-24)20-9-7-19(8-10-20)17(3)26/h5-13,22H,4,14-15H2,1-3H3,(H,27,28)
InChIKeyFEGJNBUOIUMERQ-UHFFFAOYSA-N
XLogP5.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68558238
3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68560279
(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 25008625
2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68559816
(2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 25008803
(2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 25008282
2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 142693705
ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate
CID 68557446
ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate
CID 68557378
2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10159794
3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid
CID 91255501
2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
CID 69457142

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid (CID 68558572) is 3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCc2sc(-c3ccc(C(C)=O)cc3)cc2C)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is FEGJNBUOIUMERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5S/c1-4-29-22(25(27)28)14-18-5-11-21(12-6-18)30-15-24-16(2)13-23(31-24)20-9-7-19(8-10-20)17(3)26/h5-13,22H,4,14-15H2,1-3H3,(H,27,28).
What are the key properties of 3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 438.55 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 68558572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).