2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid

C26H30O4S — CID 68558238

IUPAC2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCc2sc(-c3ccc(C(C)C)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C26H30O4S/c1-5-29-23(26(27)28)15-19-6-12-22(13-7-19)30-16-25-18(4)14-24(31-25)21-10-8-20(9-11-21)17(2)3/h6-14,17,23H,5,15-16H2,1-4H3,(H,27,28)
InChIKeyOETACFHINTXFFH-UHFFFAOYSA-N
MW438.59 g/mol
LogP6.46
Rot. Bonds10

About 2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 68558238) has the molecular formula C26H30O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid
PubChem CID68558238
Molecular FormulaC26H30O4S
Molecular Weight438.59 g/mol
Exact Mass438.19
IUPAC Name2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCc2sc(-c3ccc(C(C)C)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C26H30O4S/c1-5-29-23(26(27)28)15-19-6-12-22(13-7-19)30-16-25-18(4)14-24(31-25)21-10-8-20(9-11-21)17(2)3/h6-14,17,23H,5,15-16H2,1-4H3,(H,27,28)
InChIKeyOETACFHINTXFFH-UHFFFAOYSA-N
XLogP6.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68558572
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
(2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11179992
3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22647600
(2R)-2-(3,4-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531124

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid (CID 68558238) is 2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCc2sc(-c3ccc(C(C)C)cc3)cc2C)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is OETACFHINTXFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4S/c1-5-29-23(26(27)28)15-19-6-12-22(13-7-19)30-16-25-18(4)14-24(31-25)21-10-8-20(9-11-21)17(2)3/h6-14,17,23H,5,15-16H2,1-4H3,(H,27,28).
What are the key properties of 2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 438.59 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 68558238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).