ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate

C30H29NO5 — CID 58539682

About ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate

ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate (PubChem CID 58539682) has the molecular formula C30H29NO5 and a molecular weight of 483.56 g/mol. Its IUPAC name is ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
• PubChem CID: 58539682
• Molecular Formula: C30H29NO5
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.20
• IUPAC Name: ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
• SMILES: CCOC(=O)Cc1cccc(-c2ccc(-c3onc(C)c3CC(=O)O[C@H](C)c3ccccc3)cc2)c1
• InChI: InChI=1S/C30H29NO5/c1-4-34-28(32)18-22-9-8-12-26(17-22)24-13-15-25(16-14-24)30-27(20(2)31-36-30)19-29(33)35-21(3)23-10-6-5-7-11-23/h5-17,21H,4,18-19H2,1-3H3/t21-/m1/s1
• InChIKey: PPIMGQZENDFSOD-OAQYLSRUSA-N
• XLogP: 6.27
• TPSA: 78.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate?

The IUPAC name of ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate (CID 58539682) is ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate.

What is the SMILES notation for ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate?

The canonical SMILES for ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate is CCOC(=O)Cc1cccc(-c2ccc(-c3onc(C)c3CC(=O)O[C@H](C)c3ccccc3)cc2)c1.

What is the InChIKey of ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate?

The InChIKey is PPIMGQZENDFSOD-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H29NO5/c1-4-34-28(32)18-22-9-8-12-26(17-22)24-13-15-25(16-14-24)30-27(20(2)31-36-30)19-29(33)35-21(3)23-10-6-5-7-11-23/h5-17,21H,4,18-19H2,1-3H3/t21-/m1/s1.

What are the key properties of ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate?

ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate has a molecular weight of 483.56 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 58539682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).