4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one

C30H33ClF2N2O4 — CID 167697958

About 4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one

4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one (PubChem CID 167697958) has the molecular formula C30H33ClF2N2O4 and a molecular weight of 559.05 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one
• PubChem CID: 167697958
• Molecular Formula: C30H33ClF2N2O4
• Molecular Weight: 559.05 g/mol
• Exact Mass: 558.21
• IUPAC Name: 4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one
• SMILES: CC(C)(O)CN1CC(CC(=O)CC(C)(C)c2ccc(Cl)cc2)(CC(=O)c2cc(-c3ccc(F)cc3F)on2)C1
• InChI: InChI=1S/C30H33ClF2N2O4/c1-28(2,19-5-7-20(31)8-6-19)13-22(36)14-30(17-35(18-30)16-29(3,4)38)15-26(37)25-12-27(39-34-25)23-10-9-21(32)11-24(23)33/h5-12,38H,13-18H2,1-4H3
• InChIKey: XYHAZFMVSRYBHO-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.05
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one?

The IUPAC name of 4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one (CID 167697958) is 4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one.

What is the SMILES notation for 4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one?

The canonical SMILES for 4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one is CC(C)(O)CN1CC(CC(=O)CC(C)(C)c2ccc(Cl)cc2)(CC(=O)c2cc(-c3ccc(F)cc3F)on2)C1.

What is the InChIKey of 4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one?

The InChIKey is XYHAZFMVSRYBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N2O4/c1-28(2,19-5-7-20(31)8-6-19)13-22(36)14-30(17-35(18-30)16-29(3,4)38)15-26(37)25-12-27(39-34-25)23-10-9-21(32)11-24(23)33/h5-12,38H,13-18H2,1-4H3.

What are the key properties of 4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one?

4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one has a molecular weight of 559.05 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methylpentan-2-one is sourced from PubChem (CID 167697958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).