3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile

C32H34Cl2N2O3 — CID 140726472

About 3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile

3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile (PubChem CID 140726472) has the molecular formula C32H34Cl2N2O3 and a molecular weight of 565.54 g/mol. Its IUPAC name is 3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile.

Molecular Properties

• Compound Name: 3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile
• PubChem CID: 140726472
• Molecular Formula: C32H34Cl2N2O3
• Molecular Weight: 565.54 g/mol
• Exact Mass: 564.19
• IUPAC Name: 3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile
• SMILES: CC(C)(C#N)Cc1cccc(C2(O)C3CCC2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)c1
• InChI: InChI=1S/C32H34Cl2N2O3/c1-31(2,18-35)16-19-5-3-6-21(13-19)32(37)22-11-12-23(32)15-24(14-22)38-17-25-29(36-39-30(25)20-9-10-20)28-26(33)7-4-8-27(28)34/h3-8,13,20,22-24,37H,9-12,14-17H2,1-2H3
• InChIKey: ZPPLMJZXHPYQIK-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 79.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile?

The IUPAC name of 3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile (CID 140726472) is 3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile.

What is the SMILES notation for 3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile?

The canonical SMILES for 3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile is CC(C)(C#N)Cc1cccc(C2(O)C3CCC2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)c1.

What is the InChIKey of 3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile?

The InChIKey is ZPPLMJZXHPYQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N2O3/c1-31(2,18-35)16-19-5-3-6-21(13-19)32(37)22-11-12-23(32)15-24(14-22)38-17-25-29(36-39-30(25)20-9-10-20)28-26(33)7-4-8-27(28)34/h3-8,13,20,22-24,37H,9-12,14-17H2,1-2H3.

What are the key properties of 3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile?

3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile has a molecular weight of 565.54 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 140726472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).