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

C29H25Cl2N3O5 — CID 170535443

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

[3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate (PubChem CID 170535443) has the molecular formula C29H25Cl2N3O5 and a molecular weight of 566.44 g/mol. Its IUPAC name is [3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate.

Molecular Properties

• Compound Name: [3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate
• PubChem CID: 170535443
• Molecular Formula: C29H25Cl2N3O5
• Molecular Weight: 566.44 g/mol
• Exact Mass: 565.12
• IUPAC Name: [3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-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)noc4C4CC4)cn3)C2)c1
• InChI: InChI=1S/C29H25Cl2N3O5/c1-16-7-18(9-20(8-16)38-15-35)19-10-29(36,11-19)24-12-33-25(13-32-24)37-14-21-27(34-39-28(21)17-5-6-17)26-22(30)3-2-4-23(26)31/h2-4,7-9,12-13,15,17,19,36H,5-6,10-11,14H2,1H3
• InChIKey: GHQOSOZERZJYKC-UHFFFAOYSA-N
• XLogP: 6.50
• 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	566.44
LogP ≤ 5	6.50
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-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate?

The IUPAC name of [3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate (CID 170535443) is [3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate.

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

The canonical SMILES for [3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-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)noc4C4CC4)cn3)C2)c1.

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

The InChIKey is GHQOSOZERZJYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O5/c1-16-7-18(9-20(8-16)38-15-35)19-10-29(36,11-19)24-12-33-25(13-32-24)37-14-21-27(34-39-28(21)17-5-6-17)26-22(30)3-2-4-23(26)31/h2-4,7-9,12-13,15,17,19,36H,5-6,10-11,14H2,1H3.

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

[3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate has a molecular weight of 566.44 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate is sourced from PubChem (CID 170535443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).