[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate

C29H24Cl3FN2O5S — CID 156786010

About [3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate

[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate (PubChem CID 156786010) has the molecular formula C29H24Cl3FN2O5S and a molecular weight of 637.94 g/mol. Its IUPAC name is [3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate.

Molecular Properties

• Compound Name: [3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate
• PubChem CID: 156786010
• Molecular Formula: C29H24Cl3FN2O5S
• Molecular Weight: 637.94 g/mol
• Exact Mass: 636.05
• IUPAC Name: [3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate
• SMILES: O=S(=O)(Cc1ccccc1)OC1(c2ccc(OCc3c(-c4c(Cl)cc(F)cc4Cl)noc3C3CC3)cc2Cl)CNC1
• InChI: InChI=1S/C29H24Cl3FN2O5S/c30-23-12-20(8-9-22(23)29(15-34-16-29)40-41(36,37)14-17-4-2-1-3-5-17)38-13-21-27(35-39-28(21)18-6-7-18)26-24(31)10-19(33)11-25(26)32/h1-5,8-12,18,34H,6-7,13-16H2
• InChIKey: WEUUCFKWZGELBH-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.94
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate?

The IUPAC name of [3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate (CID 156786010) is [3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate.

What is the SMILES notation for [3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate?

The canonical SMILES for [3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)OC1(c2ccc(OCc3c(-c4c(Cl)cc(F)cc4Cl)noc3C3CC3)cc2Cl)CNC1.

What is the InChIKey of [3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate?

The InChIKey is WEUUCFKWZGELBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3FN2O5S/c30-23-12-20(8-9-22(23)29(15-34-16-29)40-41(36,37)14-17-4-2-1-3-5-17)38-13-21-27(35-39-28(21)18-6-7-18)26-24(31)10-19(33)11-25(26)32/h1-5,8-12,18,34H,6-7,13-16H2.

What are the key properties of [3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate?

[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate has a molecular weight of 637.94 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl] phenylmethanesulfonate is sourced from PubChem (CID 156786010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).