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

C29H23Cl3N2O5 — CID 71228849

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

3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]benzoic acid (PubChem CID 71228849) has the molecular formula C29H23Cl3N2O5 and a molecular weight of 585.87 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]benzoic acid
• PubChem CID: 71228849
• Molecular Formula: C29H23Cl3N2O5
• Molecular Weight: 585.87 g/mol
• Exact Mass: 584.07
• IUPAC Name: 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]benzoic acid
• SMILES: O=C(O)c1cccc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
• InChI: InChI=1S/C29H23Cl3N2O5/c30-22-5-2-6-23(31)25(22)26-20(27(39-33-26)16-7-8-16)13-38-19-9-10-21(24(32)12-19)29(37)14-34(15-29)18-4-1-3-17(11-18)28(35)36/h1-6,9-12,16,37H,7-8,13-15H2,(H,35,36)
• InChIKey: PDOUFQOWISOLIC-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.87
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]benzoic acid (CID 71228849) is 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]benzoic acid.

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

The canonical SMILES for 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]benzoic acid is O=C(O)c1cccc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1.

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

The InChIKey is PDOUFQOWISOLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl3N2O5/c30-22-5-2-6-23(31)25(22)26-20(27(39-33-26)16-7-8-16)13-38-19-9-10-21(24(32)12-19)29(37)14-34(15-29)18-4-1-3-17(11-18)28(35)36/h1-6,9-12,16,37H,7-8,13-15H2,(H,35,36).

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

3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]benzoic acid has a molecular weight of 585.87 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]benzoic acid is sourced from PubChem (CID 71228849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).