2-[3-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfonyl]phenyl]acetic acid

C29H26ClNO7S — CID 58539634

About 2-[3-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfonyl]phenyl]acetic acid

2-[3-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfonyl]phenyl]acetic acid (PubChem CID 58539634) has the molecular formula C29H26ClNO7S and a molecular weight of 568.05 g/mol. Its IUPAC name is 2-[3-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfonyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfonyl]phenyl]acetic acid
• PubChem CID: 58539634
• Molecular Formula: C29H26ClNO7S
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.11
• IUPAC Name: 2-[3-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfonyl]phenyl]acetic acid
• SMILES: Cc1noc(-c2ccc(CS(=O)(=O)c3cccc(CC(=O)O)c3)cc2)c1CC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C29H26ClNO7S/c1-18-25(16-28(34)37-19(2)24-8-3-4-9-26(24)30)29(38-31-18)22-12-10-20(11-13-22)17-39(35,36)23-7-5-6-21(14-23)15-27(32)33/h3-14,19H,15-17H2,1-2H3,(H,32,33)
• InChIKey: SIWFSQGBCJHTPN-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 123.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.05
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfonyl]phenyl]acetic acid (CID 58539634) is 2-[3-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfonyl]phenyl]acetic acid.

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

The canonical SMILES for 2-[3-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfonyl]phenyl]acetic acid is Cc1noc(-c2ccc(CS(=O)(=O)c3cccc(CC(=O)O)c3)cc2)c1CC(=O)OC(C)c1ccccc1Cl.

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

The InChIKey is SIWFSQGBCJHTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO7S/c1-18-25(16-28(34)37-19(2)24-8-3-4-9-26(24)30)29(38-31-18)22-12-10-20(11-13-22)17-39(35,36)23-7-5-6-21(14-23)15-27(32)33/h3-14,19H,15-17H2,1-2H3,(H,32,33).

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

2-[3-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfonyl]phenyl]acetic acid has a molecular weight of 568.05 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfonyl]phenyl]acetic acid is sourced from PubChem (CID 58539634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).