ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate

C29H31NO6S — CID 68557446

IUPACethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCc2sc(-c3ccc(-c4cc(CO)on4)cc3)cc2C)cc1)OCC
InChIInChI=1S/C29H31NO6S/c1-4-33-26(29(32)34-5-2)15-20-6-12-23(13-7-20)35-18-28-19(3)14-27(37-28)22-10-8-21(9-11-22)25-16-24(17-31)36-30-25/h6-14,16,26,31H,4-5,15,17-18H2,1-3H3
InChIKeyICJHGVJURUZNJV-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.96
Rot. Bonds12

About ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate (PubChem CID 68557446) has the molecular formula C29H31NO6S and a molecular weight of 521.64 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate
PubChem CID68557446
Molecular FormulaC29H31NO6S
Molecular Weight521.64 g/mol
Exact Mass521.19
IUPAC Nameethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCc2sc(-c3ccc(-c4cc(CO)on4)cc3)cc2C)cc1)OCC
InChIInChI=1S/C29H31NO6S/c1-4-33-26(29(32)34-5-2)15-20-6-12-23(13-7-20)35-18-28-19(3)14-27(37-28)22-10-8-21(9-11-22)25-16-24(17-31)36-30-25/h6-14,16,26,31H,4-5,15,17-18H2,1-3H3
InChIKeyICJHGVJURUZNJV-UHFFFAOYSA-N
XLogP5.96
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68559816
2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68558238
3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68558572
(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
3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68560279
ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate
CID 68559204
(2-bromo-4-methyl-1,3-thiazol-5-yl)methanol;ethyl (2R)-3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-ethoxypropanoate;ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate
CID 157068246
[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]methanol
CID 5200457
2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 142693705

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate (CID 68557446) is ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCc2sc(-c3ccc(-c4cc(CO)on4)cc3)cc2C)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate?
The InChIKey is ICJHGVJURUZNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6S/c1-4-33-26(29(32)34-5-2)15-20-6-12-23(13-7-20)35-18-28-19(3)14-27(37-28)22-10-8-21(9-11-22)25-16-24(17-31)36-30-25/h6-14,16,26,31H,4-5,15,17-18H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate has a molecular weight of 521.64 g/mol, XLogP of 5.96, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 68557446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).