4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid

C27H24Cl2N2O3 — CID 152707546

About 4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid

4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid (PubChem CID 152707546) has the molecular formula C27H24Cl2N2O3 and a molecular weight of 495.41 g/mol. Its IUPAC name is 4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid
• PubChem CID: 152707546
• Molecular Formula: C27H24Cl2N2O3
• Molecular Weight: 495.41 g/mol
• Exact Mass: 494.12
• IUPAC Name: 4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid
• SMILES: O=C(O)c1ccc(N2CC3(CC(/C=C/c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)C2)cc1
• InChI: InChI=1S/C27H24Cl2N2O3/c28-21-2-1-3-22(29)23(21)24-20(25(34-30-24)17-5-6-17)11-4-16-12-27(13-16)14-31(15-27)19-9-7-18(8-10-19)26(32)33/h1-4,7-11,16-17H,5-6,12-15H2,(H,32,33)/b11-4+
• InChIKey: ZSXDLRGKKCQMFH-NYYWCZLTSA-N
• XLogP: 7.15
• TPSA: 66.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid?

The IUPAC name of 4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid (CID 152707546) is 4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid.

What is the SMILES notation for 4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid?

The canonical SMILES for 4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CC(/C=C/c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)C2)cc1.

What is the InChIKey of 4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid?

The InChIKey is ZSXDLRGKKCQMFH-NYYWCZLTSA-N. The full InChI is InChI=1S/C27H24Cl2N2O3/c28-21-2-1-3-22(29)23(21)24-20(25(34-30-24)17-5-6-17)11-4-16-12-27(13-16)14-31(15-27)19-9-7-18(8-10-19)26(32)33/h1-4,7-11,16-17H,5-6,12-15H2,(H,32,33)/b11-4+.

What are the key properties of 4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid?

4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid has a molecular weight of 495.41 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid is sourced from PubChem (CID 152707546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).