ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate

C30H28ClNO5 — CID 58539711

About ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate

ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate (PubChem CID 58539711) has the molecular formula C30H28ClNO5 and a molecular weight of 518.01 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
• PubChem CID: 58539711
• Molecular Formula: C30H28ClNO5
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.17
• IUPAC Name: ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3CC(=O)OC(C)c3ccccc3Cl)cc2)cc1
• InChI: InChI=1S/C30H28ClNO5/c1-4-35-28(33)17-21-9-11-22(12-10-21)23-13-15-24(16-14-23)30-26(19(2)32-37-30)18-29(34)36-20(3)25-7-5-6-8-27(25)31/h5-16,20H,4,17-18H2,1-3H3
• InChIKey: OLMWCEJIJJPACT-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 78.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate (CID 58539711) is ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate.

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

The canonical SMILES for ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3CC(=O)OC(C)c3ccccc3Cl)cc2)cc1.

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

The InChIKey is OLMWCEJIJJPACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO5/c1-4-35-28(33)17-21-9-11-22(12-10-21)23-13-15-24(16-14-23)30-26(19(2)32-37-30)18-29(34)36-20(3)25-7-5-6-8-27(25)31/h5-16,20H,4,17-18H2,1-3H3.

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

ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate has a molecular weight of 518.01 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 58539711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).