1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one

C30H29FN2O4S — CID 157097736

About 1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one

1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one (PubChem CID 157097736) has the molecular formula C30H29FN2O4S and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one
• PubChem CID: 157097736
• Molecular Formula: C30H29FN2O4S
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.18
• IUPAC Name: 1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)Cc2cc(C)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(C)c2)cc1
• InChI: InChI=1S/C30H29FN2O4S/c1-4-38(35,36)26-11-5-21(6-12-26)17-25(34)18-22-15-19(2)27(20(3)16-22)30(13-14-30)29-32-28(37-33-29)23-7-9-24(31)10-8-23/h5-12,15-16H,4,13-14,17-18H2,1-3H3
• InChIKey: AFKBLAKVDYWKCN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 90.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one?

The IUPAC name of 1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one (CID 157097736) is 1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one.

What is the SMILES notation for 1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one?

The canonical SMILES for 1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one is CCS(=O)(=O)c1ccc(CC(=O)Cc2cc(C)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(C)c2)cc1.

What is the InChIKey of 1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one?

The InChIKey is AFKBLAKVDYWKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O4S/c1-4-38(35,36)26-11-5-21(6-12-26)17-25(34)18-22-15-19(2)27(20(3)16-22)30(13-14-30)29-32-28(37-33-29)23-7-9-24(31)10-8-23/h5-12,15-16H,4,13-14,17-18H2,1-3H3.

What are the key properties of 1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one?

1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one has a molecular weight of 532.64 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one is sourced from PubChem (CID 157097736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).