3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide

C25H20F3N3O6 — CID 126311892

About 3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide

3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide (PubChem CID 126311892) has the molecular formula C25H20F3N3O6 and a molecular weight of 515.44 g/mol. Its IUPAC name is 3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
• PubChem CID: 126311892
• Molecular Formula: C25H20F3N3O6
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.13
• IUPAC Name: 3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
• SMILES: C=CCOc1ccc(C(=O)N/N=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC
• InChI: InChI=1S/C25H20F3N3O6/c1-3-12-36-22-10-8-16(13-23(22)35-2)24(32)30-29-15-17-6-4-5-7-20(17)37-21-11-9-18(25(26,27)28)14-19(21)31(33)34/h3-11,13-15H,1,12H2,2H3,(H,30,32)/b29-15+
• InChIKey: XDWWWQGLMUGASX-WKULSOCRSA-N
• XLogP: 5.74
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide?

The IUPAC name of 3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide (CID 126311892) is 3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide.

What is the SMILES notation for 3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide?

The canonical SMILES for 3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC.

What is the InChIKey of 3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide?

The InChIKey is XDWWWQGLMUGASX-WKULSOCRSA-N. The full InChI is InChI=1S/C25H20F3N3O6/c1-3-12-36-22-10-8-16(13-23(22)35-2)24(32)30-29-15-17-6-4-5-7-20(17)37-21-11-9-18(25(26,27)28)14-19(21)31(33)34/h3-11,13-15H,1,12H2,2H3,(H,30,32)/b29-15+.

What are the key properties of 3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide?

3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide has a molecular weight of 515.44 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126311892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).