N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide

C24H18Cl2F3N3O6 — CID 126342529

About N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide

N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (PubChem CID 126342529) has the molecular formula C24H18Cl2F3N3O6 and a molecular weight of 572.32 g/mol. Its IUPAC name is N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
• PubChem CID: 126342529
• Molecular Formula: C24H18Cl2F3N3O6
• Molecular Weight: 572.32 g/mol
• Exact Mass: 571.05
• IUPAC Name: N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
• SMILES: CCOc1cc(C(=O)N/N=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)ccc1OC
• InChI: InChI=1S/C24H18Cl2F3N3O6/c1-3-37-21-10-14(4-6-20(21)36-2)23(33)31-30-12-13-8-16(25)22(17(26)9-13)38-19-7-5-15(24(27,28)29)11-18(19)32(34)35/h4-12H,3H2,1-2H3,(H,31,33)/b30-12+
• InChIKey: RZBQVKJDOAVDPU-PNQUVVCRSA-N
• XLogP: 6.88
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.32
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?

The IUPAC name of N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (CID 126342529) is N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.

What is the SMILES notation for N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?

The canonical SMILES for N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)ccc1OC.

What is the InChIKey of N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?

The InChIKey is RZBQVKJDOAVDPU-PNQUVVCRSA-N. The full InChI is InChI=1S/C24H18Cl2F3N3O6/c1-3-37-21-10-14(4-6-20(21)36-2)23(33)31-30-12-13-8-16(25)22(17(26)9-13)38-19-7-5-15(24(27,28)29)11-18(19)32(34)35/h4-12H,3H2,1-2H3,(H,31,33)/b30-12+.

What are the key properties of N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?

N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide has a molecular weight of 572.32 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is sourced from PubChem (CID 126342529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).