[4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate

C24H22ClN3O5 — CID 58433540

About [4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate

[4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate (PubChem CID 58433540) has the molecular formula C24H22ClN3O5 and a molecular weight of 467.91 g/mol. Its IUPAC name is [4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate
• PubChem CID: 58433540
• Molecular Formula: C24H22ClN3O5
• Molecular Weight: 467.91 g/mol
• Exact Mass: 467.12
• IUPAC Name: [4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate
• SMILES: [C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(OC(C)=O)cc3)o2)[C@H](C)OC(C)=O)c(C)c1Cl
• InChI: InChI=1S/C24H22ClN3O5/c1-13-18(8-11-21(26-5)22(13)25)12-20(14(2)31-15(3)29)24-28-27-23(33-24)17-6-9-19(10-7-17)32-16(4)30/h6-11,14,20H,12H2,1-4H3/t14-,20+/m0/s1
• InChIKey: KRNDVDDQUBGZQV-VBKZILBWSA-N
• XLogP: 5.45
• TPSA: 95.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.91
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate?

The IUPAC name of [4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate (CID 58433540) is [4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate.

What is the SMILES notation for [4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate?

The canonical SMILES for [4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate is [C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(OC(C)=O)cc3)o2)[C@H](C)OC(C)=O)c(C)c1Cl.

What is the InChIKey of [4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate?

The InChIKey is KRNDVDDQUBGZQV-VBKZILBWSA-N. The full InChI is InChI=1S/C24H22ClN3O5/c1-13-18(8-11-21(26-5)22(13)25)12-20(14(2)31-15(3)29)24-28-27-23(33-24)17-6-9-19(10-7-17)32-16(4)30/h6-11,14,20H,12H2,1-4H3/t14-,20+/m0/s1.

What are the key properties of [4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate?

[4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate has a molecular weight of 467.91 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate is sourced from PubChem (CID 58433540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).