(E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile

C23H11ClF3N3O4 — CID 126092720

About (E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile

(E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (PubChem CID 126092720) has the molecular formula C23H11ClF3N3O4 and a molecular weight of 485.81 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
• PubChem CID: 126092720
• Molecular Formula: C23H11ClF3N3O4
• Molecular Weight: 485.81 g/mol
• Exact Mass: 485.04
• IUPAC Name: (E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1)c1nc2ccccc2o1
• InChI: InChI=1S/C23H11ClF3N3O4/c24-16-10-13(9-14(12-28)22-29-17-3-1-2-4-20(17)34-22)5-7-19(16)33-21-8-6-15(23(25,26)27)11-18(21)30(31)32/h1-11H/b14-9+
• InChIKey: ZHQVVQOQGKCAOE-NTEUORMPSA-N
• XLogP: 7.26
• TPSA: 102.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.81
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (CID 126092720) is (E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1)c1nc2ccccc2o1.

What is the InChIKey of (E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?

The InChIKey is ZHQVVQOQGKCAOE-NTEUORMPSA-N. The full InChI is InChI=1S/C23H11ClF3N3O4/c24-16-10-13(9-14(12-28)22-29-17-3-1-2-4-20(17)34-22)5-7-19(16)33-21-8-6-15(23(25,26)27)11-18(21)30(31)32/h1-11H/b14-9+.

What are the key properties of (E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?

(E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile has a molecular weight of 485.81 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 126092720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).