[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

C24H26N2O5 — CID 8602952

About [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 8602952) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
• PubChem CID: 8602952
• Molecular Formula: C24H26N2O5
• Molecular Weight: 422.48 g/mol
• Exact Mass: 422.18
• IUPAC Name: [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)O[C@H](C)c2nnc(-c3ccc(C)cc3)o2)ccc1OC(C)C
• InChI: InChI=1S/C24H26N2O5/c1-15(2)29-20-12-8-18(14-21(20)28-5)9-13-22(27)30-17(4)23-25-26-24(31-23)19-10-6-16(3)7-11-19/h6-15,17H,1-5H3/b13-9+/t17-/m1/s1
• InChIKey: WVYUANVAELQJDP-JZUUQJBKSA-N
• XLogP: 5.16
• TPSA: 83.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.48
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?

The IUPAC name of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 8602952) is [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

What is the SMILES notation for [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?

The canonical SMILES for [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H](C)c2nnc(-c3ccc(C)cc3)o2)ccc1OC(C)C.

What is the InChIKey of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?

The InChIKey is WVYUANVAELQJDP-JZUUQJBKSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-15(2)29-20-12-8-18(14-21(20)28-5)9-13-22(27)30-17(4)23-25-26-24(31-23)19-10-6-16(3)7-11-19/h6-15,17H,1-5H3/b13-9+/t17-/m1/s1.

What are the key properties of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?

[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 422.48 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 8602952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).