2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole

C27H20F2N2O6S — CID 1397741

About 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole

2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole (PubChem CID 1397741) has the molecular formula C27H20F2N2O6S and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole
• PubChem CID: 1397741
• Molecular Formula: C27H20F2N2O6S
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.10
• IUPAC Name: 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole
• SMILES: COc1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccc(OC)cc5)o4)c(S(=O)(=O)C(F)F)c3)o2)cc1
• InChI: InChI=1S/C27H20F2N2O6S/c1-34-19-8-3-16(4-9-19)22-14-30-25(36-22)18-7-12-21(24(13-18)38(32,33)27(28)29)26-31-15-23(37-26)17-5-10-20(35-2)11-6-17/h3-15,27H,1-2H3
• InChIKey: KMIYHZBGKLGIFE-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 104.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole?

The IUPAC name of 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole (CID 1397741) is 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole.

What is the SMILES notation for 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole?

The canonical SMILES for 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole is COc1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccc(OC)cc5)o4)c(S(=O)(=O)C(F)F)c3)o2)cc1.

What is the InChIKey of 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole?

The InChIKey is KMIYHZBGKLGIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O6S/c1-34-19-8-3-16(4-9-19)22-14-30-25(36-22)18-7-12-21(24(13-18)38(32,33)27(28)29)26-31-15-23(37-26)17-5-10-20(35-2)11-6-17/h3-15,27H,1-2H3.

What are the key properties of 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole?

2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole has a molecular weight of 538.53 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 1397741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).