(Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile

C27H20F3N3O3 — CID 50898016

About (Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile

(Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile (PubChem CID 50898016) has the molecular formula C27H20F3N3O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is (Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
• PubChem CID: 50898016
• Molecular Formula: C27H20F3N3O3
• Molecular Weight: 491.47 g/mol
• Exact Mass: 491.15
• IUPAC Name: (Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)no2)ccc1OCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H20F3N3O3/c1-17-6-9-20(10-7-17)25-32-26(36-33-25)21(15-31)12-18-8-11-23(24(14-18)34-2)35-16-19-4-3-5-22(13-19)27(28,29)30/h3-14H,16H2,1-2H3/b21-12-
• InChIKey: XRFHLKOIZINXDN-MTJSOVHGSA-N
• XLogP: 6.72
• TPSA: 81.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.47
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?

The IUPAC name of (Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile (CID 50898016) is (Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile is COc1cc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)no2)ccc1OCc1cccc(C(F)(F)F)c1.

What is the InChIKey of (Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?

The InChIKey is XRFHLKOIZINXDN-MTJSOVHGSA-N. The full InChI is InChI=1S/C27H20F3N3O3/c1-17-6-9-20(10-7-17)25-32-26(36-33-25)21(15-31)12-18-8-11-23(24(14-18)34-2)35-16-19-4-3-5-22(13-19)27(28,29)30/h3-14H,16H2,1-2H3/b21-12-.

What are the key properties of (Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?

(Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile has a molecular weight of 491.47 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile is sourced from PubChem (CID 50898016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).