2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid

C28H29NO6S — CID 68559816

IUPAC2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCc2sc(-c3ccc(-c4cc(COC)no4)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C28H29NO6S/c1-4-33-25(28(30)31)14-19-5-11-23(12-6-19)34-17-27-18(2)13-26(36-27)21-9-7-20(8-10-21)24-15-22(16-32-3)29-35-24/h5-13,15,25H,4,14,16-17H2,1-3H3,(H,30,31)
InChIKeyMECJFXBATDEIFB-UHFFFAOYSA-N
MW507.61 g/mol
LogP6.14
Rot. Bonds12

About 2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 68559816) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
PubChem CID68559816
Molecular FormulaC28H29NO6S
Molecular Weight507.61 g/mol
Exact Mass507.17
IUPAC Name2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCc2sc(-c3ccc(-c4cc(COC)no4)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C28H29NO6S/c1-4-33-25(28(30)31)14-19-5-11-23(12-6-19)34-17-27-18(2)13-26(36-27)21-9-7-20(8-10-21)24-15-22(16-32-3)29-35-24/h5-13,15,25H,4,14,16-17H2,1-3H3,(H,30,31)
InChIKeyMECJFXBATDEIFB-UHFFFAOYSA-N
XLogP6.14
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
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
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
(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-methoxyphenyl)propanoic acid
CID 11183680
(2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68883232
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid (CID 68559816) is 2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCc2sc(-c3ccc(-c4cc(COC)no4)cc3)cc2C)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is MECJFXBATDEIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6S/c1-4-33-25(28(30)31)14-19-5-11-23(12-6-19)34-17-27-18(2)13-26(36-27)21-9-7-20(8-10-21)24-15-22(16-32-3)29-35-24/h5-13,15,25H,4,14,16-17H2,1-3H3,(H,30,31).
What are the key properties of 2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 507.61 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 68559816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).