2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide

C32H35Cl2N3O3 — CID 138602557

About 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide

2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide (PubChem CID 138602557) has the molecular formula C32H35Cl2N3O3 and a molecular weight of 580.56 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide
• PubChem CID: 138602557
• Molecular Formula: C32H35Cl2N3O3
• Molecular Weight: 580.56 g/mol
• Exact Mass: 579.21
• IUPAC Name: 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)Cc1ccc(/C=C/C23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cc1
• InChI: InChI=1S/C32H35Cl2N3O3/c1-37(2)27(38)17-22-5-3-21(4-6-22)9-10-31-11-14-32(15-12-31,16-13-31)39-20-24-29(36-40-30(24)23-7-8-23)28-25(33)18-35-19-26(28)34/h3-6,9-10,18-19,23H,7-8,11-17,20H2,1-2H3/b10-9+
• InChIKey: PIYJSXJPHLJSDL-MDZDMXLPSA-N
• XLogP: 7.87
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide (CID 138602557) is 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1ccc(/C=C/C23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cc1.

What is the InChIKey of 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide?

The InChIKey is PIYJSXJPHLJSDL-MDZDMXLPSA-N. The full InChI is InChI=1S/C32H35Cl2N3O3/c1-37(2)27(38)17-22-5-3-21(4-6-22)9-10-31-11-14-32(15-12-31,16-13-31)39-20-24-29(36-40-30(24)23-7-8-23)28-25(33)18-35-19-26(28)34/h3-6,9-10,18-19,23H,7-8,11-17,20H2,1-2H3/b10-9+.

What are the key properties of 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide?

2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide has a molecular weight of 580.56 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 138602557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).