4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid

C108H108Br3Cl6FN6O19 — CID 162132428

About 4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid

4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid (PubChem CID 162132428) has the molecular formula C108H108Br3Cl6FN6O19 and a molecular weight of 2265.50 g/mol. Its IUPAC name is 4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid.

Molecular Properties

• Compound Name: 4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid
• PubChem CID: 162132428
• Molecular Formula: C108H108Br3Cl6FN6O19
• Molecular Weight: 2265.50 g/mol
• Exact Mass: 2258.33
• IUPAC Name: 4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid
• SMILES: CCc1cc(Br)ccc1C(=O)O.CCc1cc(Br)ccc1C(=O)OC(C)(C)C.CCc1cc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C(=O)O.CCc1cc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C(=O)OC(C)(C)C.O=C(O)c1ccc(Br)cc1F.O=C1N[C@@H]2C[C@@H](OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)[C@H]1C2
• InChI: InChI=1S/C32H34Cl2N2O5.C28H26Cl2N2O5.C19H18Cl2N2O3.C13H17BrO2.C9H9BrO2.C7H4BrFO2/c1-5-17-13-19(11-12-21(17)31(38)40-32(2,3)4)36-20-14-22(30(36)37)26(15-20)39-16-23-28(35-41-29(23)18-9-10-18)27-24(33)7-6-8-25(27)34;1-2-14-10-16(8-9-18(14)28(34)35)32-17-11-19(27(32)33)23(12-17)36-13-20-25(31-37-26(20)15-6-7-15)24-21(29)4-3-5-22(24)30;20-13-2-1-3-14(21)16(13)17-12(18(26-23-17)9-4-5-9)8-25-15-7-10-6-11(15)19(24)22-10;1-5-9-8-10(14)6-7-11(9)12(15)16-13(2,3)4;1-2-6-5-7(10)3-4-8(6)9(11)12;8-4-1-2-5(7(10)11)6(9)3-4/h6-8,11-13,18,20,22,26H,5,9-10,14-16H2,1-4H3;3-5,8-10,15,17,19,23H,2,6-7,11-13H2,1H3,(H,34,35);1-3,9-11,15H,4-8H2,(H,22,24);6-8H,5H2,1-4H3;3-5H,2H2,1H3,(H,11,12);1-3H,(H,10,11)/t20-,22+,26+;17-,19+,23+;10-,11+,15+;;;/m000.../s1
• InChIKey: ZIVKJSCGUXCFCW-ZHRMLGMCSA-N
• XLogP: 27.53
• TPSA: 340.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2265.50
LogP ≤ 5	27.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid?

The IUPAC name of 4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid (CID 162132428) is 4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid.

What is the SMILES notation for 4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid?

The canonical SMILES for 4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid is CCc1cc(Br)ccc1C(=O)O.CCc1cc(Br)ccc1C(=O)OC(C)(C)C.CCc1cc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C(=O)O.CCc1cc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C(=O)OC(C)(C)C.O=C(O)c1ccc(Br)cc1F.O=C1N[C@@H]2C[C@@H](OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)[C@H]1C2.

What is the InChIKey of 4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid?

The InChIKey is ZIVKJSCGUXCFCW-ZHRMLGMCSA-N. The full InChI is InChI=1S/C32H34Cl2N2O5.C28H26Cl2N2O5.C19H18Cl2N2O3.C13H17BrO2.C9H9BrO2.C7H4BrFO2/c1-5-17-13-19(11-12-21(17)31(38)40-32(2,3)4)36-20-14-22(30(36)37)26(15-20)39-16-23-28(35-41-29(23)18-9-10-18)27-24(33)7-6-8-25(27)34;1-2-14-10-16(8-9-18(14)28(34)35)32-17-11-19(27(32)33)23(12-17)36-13-20-25(31-37-26(20)15-6-7-15)24-21(29)4-3-5-22(24)30;20-13-2-1-3-14(21)16(13)17-12(18(26-23-17)9-4-5-9)8-25-15-7-10-6-11(15)19(24)22-10;1-5-9-8-10(14)6-7-11(9)12(15)16-13(2,3)4;1-2-6-5-7(10)3-4-8(6)9(11)12;8-4-1-2-5(7(10)11)6(9)3-4/h6-8,11-13,18,20,22,26H,5,9-10,14-16H2,1-4H3;3-5,8-10,15,17,19,23H,2,6-7,11-13H2,1H3,(H,34,35);1-3,9-11,15H,4-8H2,(H,22,24);6-8H,5H2,1-4H3;3-5H,2H2,1H3,(H,11,12);1-3H,(H,10,11)/t20-,22+,26+;17-,19+,23+;10-,11+,15+;;;/m000.../s1.

What are the key properties of 4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid?

4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid has a molecular weight of 2265.50 g/mol, XLogP of 27.53, 26 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid is sourced from PubChem (CID 162132428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).