[3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate

C29H27Cl2N3O5 — CID 170535442

About [3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate

[3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate (PubChem CID 170535442) has the molecular formula C29H27Cl2N3O5 and a molecular weight of 568.46 g/mol. Its IUPAC name is [3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate.

Molecular Properties

• Compound Name: [3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate
• PubChem CID: 170535442
• Molecular Formula: C29H27Cl2N3O5
• Molecular Weight: 568.46 g/mol
• Exact Mass: 567.13
• IUPAC Name: [3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate
• SMILES: Cc1cc(OC=O)cc(C2CC(O)(c3cnc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cn3)C2)c1
• InChI: InChI=1S/C29H27Cl2N3O5/c1-16(2)28-21(27(34-39-28)26-22(30)5-4-6-23(26)31)14-37-25-13-32-24(12-33-25)29(36)10-19(11-29)18-7-17(3)8-20(9-18)38-15-35/h4-9,12-13,15-16,19,36H,10-11,14H2,1-3H3
• InChIKey: WGKJXWVVUBTQCJ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate?

The IUPAC name of [3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate (CID 170535442) is [3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate.

What is the SMILES notation for [3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate?

The canonical SMILES for [3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate is Cc1cc(OC=O)cc(C2CC(O)(c3cnc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cn3)C2)c1.

What is the InChIKey of [3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate?

The InChIKey is WGKJXWVVUBTQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O5/c1-16(2)28-21(27(34-39-28)26-22(30)5-4-6-23(26)31)14-37-25-13-32-24(12-33-25)29(36)10-19(11-29)18-7-17(3)8-20(9-18)38-15-35/h4-9,12-13,15-16,19,36H,10-11,14H2,1-3H3.

What are the key properties of [3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate?

[3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate has a molecular weight of 568.46 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate is sourced from PubChem (CID 170535442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).