4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid

C31H27Cl2N3O4 — CID 170172981

About 4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid

4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid (PubChem CID 170172981) has the molecular formula C31H27Cl2N3O4 and a molecular weight of 576.48 g/mol. Its IUPAC name is 4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
• PubChem CID: 170172981
• Molecular Formula: C31H27Cl2N3O4
• Molecular Weight: 576.48 g/mol
• Exact Mass: 575.14
• IUPAC Name: 4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
• SMILES: Cc1cc(-c2noc(C34CCC(C=Cc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)(CC3)C4)n2)ccc1C(=O)O
• InChI: InChI=1S/C31H27Cl2N3O4/c1-17-15-19(7-8-20(17)28(37)38)27-34-29(40-36-27)31-13-11-30(16-31,12-14-31)10-9-21-25(35-39-26(21)18-5-6-18)24-22(32)3-2-4-23(24)33/h2-4,7-10,15,18H,5-6,11-14,16H2,1H3,(H,37,38)
• InChIKey: PSMMXUWHFJRFEF-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 102.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.48
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid?

The IUPAC name of 4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid (CID 170172981) is 4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid?

The canonical SMILES for 4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid is Cc1cc(-c2noc(C34CCC(C=Cc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)(CC3)C4)n2)ccc1C(=O)O.

What is the InChIKey of 4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid?

The InChIKey is PSMMXUWHFJRFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O4/c1-17-15-19(7-8-20(17)28(37)38)27-34-29(40-36-27)31-13-11-30(16-31,12-14-31)10-9-21-25(35-39-26(21)18-5-6-18)24-22(32)3-2-4-23(24)33/h2-4,7-10,15,18H,5-6,11-14,16H2,1H3,(H,37,38).

What are the key properties of 4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid?

4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid has a molecular weight of 576.48 g/mol, XLogP of 8.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 170172981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).