ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate

C22H24ClN3O4 — CID 90801695

About ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate

ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate (PubChem CID 90801695) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate.

Molecular Properties

• Compound Name: ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate
• PubChem CID: 90801695
• Molecular Formula: C22H24ClN3O4
• Molecular Weight: 429.90 g/mol
• Exact Mass: 429.15
• IUPAC Name: ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate
• SMILES: [H]/N=C(/COc1ccc(-c2noc(-c3ccc(OC(C)C)c(Cl)c3)n2)c(C)c1)OCC
• InChI: InChI=1S/C22H24ClN3O4/c1-5-27-20(24)12-28-16-7-8-17(14(4)10-16)21-25-22(30-26-21)15-6-9-19(18(23)11-15)29-13(2)3/h6-11,13,24H,5,12H2,1-4H3/b24-20-
• InChIKey: YVXIQKBVXOJTIC-GFMRDNFCSA-N
• XLogP: 5.55
• TPSA: 90.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.90
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate?

The IUPAC name of ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate (CID 90801695) is ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate.

What is the SMILES notation for ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate?

The canonical SMILES for ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate is [H]/N=C(/COc1ccc(-c2noc(-c3ccc(OC(C)C)c(Cl)c3)n2)c(C)c1)OCC.

What is the InChIKey of ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate?

The InChIKey is YVXIQKBVXOJTIC-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-5-27-20(24)12-28-16-7-8-17(14(4)10-16)21-25-22(30-26-21)15-6-9-19(18(23)11-15)29-13(2)3/h6-11,13,24H,5,12H2,1-4H3/b24-20-.

What are the key properties of ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate?

ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate has a molecular weight of 429.90 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate is sourced from PubChem (CID 90801695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).