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

C25H28O6S — CID 68560279

IUPAC3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCc2sc(-c3ccc(OC)c(OC)c3)cc2C)cc1)C(=O)O
InChIInChI=1S/C25H28O6S/c1-5-30-22(25(26)27)13-17-6-9-19(10-7-17)31-15-24-16(2)12-23(32-24)18-8-11-20(28-3)21(14-18)29-4/h6-12,14,22H,5,13,15H2,1-4H3,(H,26,27)
InChIKeyGQQZWZZYGXTDEL-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.35
Rot. Bonds11

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

3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 68560279) has the molecular formula C25H28O6S and a molecular weight of 456.56 g/mol. Its IUPAC name is 3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID68560279
Molecular FormulaC25H28O6S
Molecular Weight456.56 g/mol
Exact Mass456.16
IUPAC Name3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCc2sc(-c3ccc(OC)c(OC)c3)cc2C)cc1)C(=O)O
InChIInChI=1S/C25H28O6S/c1-5-30-22(25(26)27)13-17-6-9-19(10-7-17)31-15-24-16(2)12-23(32-24)18-8-11-20(28-3)21(14-18)29-4/h6-12,14,22H,5,13,15H2,1-4H3,(H,26,27)
InChIKeyGQQZWZZYGXTDEL-UHFFFAOYSA-N
XLogP5.35
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68558572
2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68558238
(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
3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 76723954
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-methoxyphenyl)propanoic acid
CID 11183680
2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid
CID 22647431

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid (CID 68560279) is 3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCc2sc(-c3ccc(OC)c(OC)c3)cc2C)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is GQQZWZZYGXTDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6S/c1-5-30-22(25(26)27)13-17-6-9-19(10-7-17)31-15-24-16(2)12-23(32-24)18-8-11-20(28-3)21(14-18)29-4/h6-12,14,22H,5,13,15H2,1-4H3,(H,26,27).
What are the key properties of 3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 456.56 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 68560279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).