1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone

C26H25ClN2O3 — CID 143783940

About 1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone

1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 143783940) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone
• PubChem CID: 143783940
• Molecular Formula: C26H25ClN2O3
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.16
• IUPAC Name: 1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone
• SMILES: COCc1cc(-c2nc(C3=CC(C)(C(C)=O)C(Cl)C=C3)no2)ccc1-c1ccccc1C
• InChI: InChI=1S/C26H25ClN2O3/c1-16-7-5-6-8-21(16)22-11-9-18(13-20(22)15-31-4)25-28-24(29-32-25)19-10-12-23(27)26(3,14-19)17(2)30/h5-14,23H,15H2,1-4H3
• InChIKey: IGQYOAOMGOYRRF-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 65.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone?

The IUPAC name of 1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone (CID 143783940) is 1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone.

What is the SMILES notation for 1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone?

The canonical SMILES for 1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone is COCc1cc(-c2nc(C3=CC(C)(C(C)=O)C(Cl)C=C3)no2)ccc1-c1ccccc1C.

What is the InChIKey of 1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone?

The InChIKey is IGQYOAOMGOYRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-16-7-5-6-8-21(16)22-11-9-18(13-20(22)15-31-4)25-28-24(29-32-25)19-10-12-23(27)26(3,14-19)17(2)30/h5-14,23H,15H2,1-4H3.

What are the key properties of 1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone?

1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 448.95 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-methylcyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 143783940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).