ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate

C29H31NO5S — CID 20823135

About ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate

ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate (PubChem CID 20823135) has the molecular formula C29H31NO5S and a molecular weight of 505.64 g/mol. Its IUPAC name is ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate.

Molecular Properties

• Compound Name: ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate
• PubChem CID: 20823135
• Molecular Formula: C29H31NO5S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.19
• IUPAC Name: ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate
• SMILES: CCOC(=O)C(C)(Cc1ccc(OCCc2nc(-c3ccc(C)s3)oc2C)cc1)Oc1ccccc1
• InChI: InChI=1S/C29H31NO5S/c1-5-32-28(31)29(4,35-24-9-7-6-8-10-24)19-22-12-14-23(15-13-22)33-18-17-25-21(3)34-27(30-25)26-16-11-20(2)36-26/h6-16H,5,17-19H2,1-4H3
• InChIKey: UWXYPSNRVCHXOL-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 70.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate?

The IUPAC name of ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate (CID 20823135) is ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate.

What is the SMILES notation for ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate?

The canonical SMILES for ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate is CCOC(=O)C(C)(Cc1ccc(OCCc2nc(-c3ccc(C)s3)oc2C)cc1)Oc1ccccc1.

What is the InChIKey of ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate?

The InChIKey is UWXYPSNRVCHXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5S/c1-5-32-28(31)29(4,35-24-9-7-6-8-10-24)19-22-12-14-23(15-13-22)33-18-17-25-21(3)34-27(30-25)26-16-11-20(2)36-26/h6-16H,5,17-19H2,1-4H3.

What are the key properties of ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate?

ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate has a molecular weight of 505.64 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate is sourced from PubChem (CID 20823135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).