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

C27H24F3N3O7 — CID 126328991

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

3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide (PubChem CID 126328991) has the molecular formula C27H24F3N3O7 and a molecular weight of 559.50 g/mol. Its IUPAC name is 3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide.

Molecular Properties

• Compound Name: 3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
• PubChem CID: 126328991
• Molecular Formula: C27H24F3N3O7
• Molecular Weight: 559.50 g/mol
• Exact Mass: 559.16
• IUPAC Name: 3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
• SMILES: C=CCOc1ccc(C(=O)N/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1OCC
• InChI: InChI=1S/C27H24F3N3O7/c1-4-12-39-22-10-7-18(14-25(22)38-5-2)26(34)32-31-16-17-6-9-23(24(13-17)37-3)40-21-11-8-19(27(28,29)30)15-20(21)33(35)36/h4,6-11,13-16H,1,5,12H2,2-3H3,(H,32,34)/b31-16+
• InChIKey: LHDWKTKLEUPBEP-WCMJOSRZSA-N
• XLogP: 6.14
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide (CID 126328991) is 3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide.

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

The canonical SMILES for 3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1OCC.

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

The InChIKey is LHDWKTKLEUPBEP-WCMJOSRZSA-N. The full InChI is InChI=1S/C27H24F3N3O7/c1-4-12-39-22-10-7-18(14-25(22)38-5-2)26(34)32-31-16-17-6-9-23(24(13-17)37-3)40-21-11-8-19(27(28,29)30)15-20(21)33(35)36/h4,6-11,13-16H,1,5,12H2,2-3H3,(H,32,34)/b31-16+.

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

3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide has a molecular weight of 559.50 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126328991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).