1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one

C29H27BCl2FNO4 — CID 159860108

About 1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one

1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one (PubChem CID 159860108) has the molecular formula C29H27BCl2FNO4 and a molecular weight of 554.25 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one
• PubChem CID: 159860108
• Molecular Formula: C29H27BCl2FNO4
• Molecular Weight: 554.25 g/mol
• Exact Mass: 553.14
• IUPAC Name: 1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one
• SMILES: Cc1cc(C2=NOC(C)(c3cc(Cl)c(F)c(Cl)c3)C2)ccc1C(=O)CCc1ccc2c(c1)C(C)(C)OB2O
• InChI: InChI=1S/C29H27BCl2FNO4/c1-16-11-18(25-15-29(4,38-34-25)19-13-23(31)27(33)24(32)14-19)7-8-20(16)26(35)10-6-17-5-9-22-21(12-17)28(2,3)37-30(22)36/h5,7-9,11-14,36H,6,10,15H2,1-4H3
• InChIKey: NRANRDSILCCRFI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.25
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one?

The IUPAC name of 1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one (CID 159860108) is 1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one.

What is the SMILES notation for 1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one?

The canonical SMILES for 1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one is Cc1cc(C2=NOC(C)(c3cc(Cl)c(F)c(Cl)c3)C2)ccc1C(=O)CCc1ccc2c(c1)C(C)(C)OB2O.

What is the InChIKey of 1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one?

The InChIKey is NRANRDSILCCRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BCl2FNO4/c1-16-11-18(25-15-29(4,38-34-25)19-13-23(31)27(33)24(32)14-19)7-8-20(16)26(35)10-6-17-5-9-22-21(12-17)28(2,3)37-30(22)36/h5,7-9,11-14,36H,6,10,15H2,1-4H3.

What are the key properties of 1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one?

1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one has a molecular weight of 554.25 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one is sourced from PubChem (CID 159860108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).