[5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate

C49H47BrF3N3O8 — CID 162054652

About [5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate

[5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 162054652) has the molecular formula C49H47BrF3N3O8 and a molecular weight of 942.83 g/mol. Its IUPAC name is [5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate
• PubChem CID: 162054652
• Molecular Formula: C49H47BrF3N3O8
• Molecular Weight: 942.83 g/mol
• Exact Mass: 941.25
• IUPAC Name: [5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate
• SMILES: CCOC(=O)c1c(-c2c(F)cccc2Br)noc1C1CC1.CCOC(=O)c1c(-c2c(F)cccc2C2CC2)noc1C1CC1.OCc1c(-c2c(F)cccc2C2CC2)noc1C1CC1
• InChI: InChI=1S/C18H18FNO3.C16H16FNO2.C15H13BrFNO3/c1-2-22-18(21)15-16(20-23-17(15)11-8-9-11)14-12(10-6-7-10)4-3-5-13(14)19;17-13-3-1-2-11(9-4-5-9)14(13)15-12(8-19)16(20-18-15)10-6-7-10;1-2-20-15(19)12-13(18-21-14(12)8-6-7-8)11-9(16)4-3-5-10(11)17/h3-5,10-11H,2,6-9H2,1H3;1-3,9-10,19H,4-8H2;3-5,8H,2,6-7H2,1H3
• InChIKey: YYZZTMHLKYHEQF-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 150.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.83
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate?

The IUPAC name of [5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate (CID 162054652) is [5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate.

What is the SMILES notation for [5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate?

The canonical SMILES for [5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2c(F)cccc2Br)noc1C1CC1.CCOC(=O)c1c(-c2c(F)cccc2C2CC2)noc1C1CC1.OCc1c(-c2c(F)cccc2C2CC2)noc1C1CC1.

What is the InChIKey of [5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate?

The InChIKey is YYZZTMHLKYHEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3.C16H16FNO2.C15H13BrFNO3/c1-2-22-18(21)15-16(20-23-17(15)11-8-9-11)14-12(10-6-7-10)4-3-5-13(14)19;17-13-3-1-2-11(9-4-5-9)14(13)15-12(8-19)16(20-18-15)10-6-7-10;1-2-20-15(19)12-13(18-21-14(12)8-6-7-8)11-9(16)4-3-5-10(11)17/h3-5,10-11H,2,6-9H2,1H3;1-3,9-10,19H,4-8H2;3-5,8H,2,6-7H2,1H3.

What are the key properties of [5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate?

[5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 942.83 g/mol, XLogP of 12.44, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 162054652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).