1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone

C29H24Cl3N3O4 — CID 163745671

About 1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone

1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone (PubChem CID 163745671) has the molecular formula C29H24Cl3N3O4 and a molecular weight of 584.89 g/mol. Its IUPAC name is 1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone
• PubChem CID: 163745671
• Molecular Formula: C29H24Cl3N3O4
• Molecular Weight: 584.89 g/mol
• Exact Mass: 583.08
• IUPAC Name: 1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone
• SMILES: CC(=O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
• InChI: InChI=1S/C29H24Cl3N3O4/c1-16(36)18-9-10-33-25(11-18)35-14-29(37,15-35)21-8-7-19(12-24(21)32)38-13-20-27(34-39-28(20)17-5-6-17)26-22(30)3-2-4-23(26)31/h2-4,7-12,17,37H,5-6,13-15H2,1H3
• InChIKey: XPYOPYWVXMLKTE-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.89
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone?

The IUPAC name of 1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone (CID 163745671) is 1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone.

What is the SMILES notation for 1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone?

The canonical SMILES for 1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone is CC(=O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1.

What is the InChIKey of 1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone?

The InChIKey is XPYOPYWVXMLKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3N3O4/c1-16(36)18-9-10-33-25(11-18)35-14-29(37,15-35)21-8-7-19(12-24(21)32)38-13-20-27(34-39-28(20)17-5-6-17)26-22(30)3-2-4-23(26)31/h2-4,7-12,17,37H,5-6,13-15H2,1H3.

What are the key properties of 1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone?

1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone has a molecular weight of 584.89 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone is sourced from PubChem (CID 163745671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).