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

C25H21ClF3N3O7 — CID 126327582

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

N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide (PubChem CID 126327582) has the molecular formula C25H21ClF3N3O7 and a molecular weight of 567.90 g/mol. Its IUPAC name is N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
• PubChem CID: 126327582
• Molecular Formula: C25H21ClF3N3O7
• Molecular Weight: 567.90 g/mol
• Exact Mass: 567.10
• IUPAC Name: N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
• SMILES: CCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1OC
• InChI: InChI=1S/C25H21ClF3N3O7/c1-4-38-20-7-5-15(11-21(20)36-2)24(33)31-30-13-14-9-17(26)23(22(10-14)37-3)39-19-8-6-16(25(27,28)29)12-18(19)32(34)35/h5-13H,4H2,1-3H3,(H,31,33)/b30-13+
• InChIKey: GJJFBWWQWITCQR-VVEOGCPPSA-N
• XLogP: 6.24
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.90
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?

The IUPAC name of N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide (CID 126327582) is N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide.

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

The canonical SMILES for N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1OC.

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

The InChIKey is GJJFBWWQWITCQR-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H21ClF3N3O7/c1-4-38-20-7-5-15(11-21(20)36-2)24(33)31-30-13-14-9-17(26)23(22(10-14)37-3)39-19-8-6-16(25(27,28)29)12-18(19)32(34)35/h5-13H,4H2,1-3H3,(H,31,33)/b30-13+.

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

N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide has a molecular weight of 567.90 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide is sourced from PubChem (CID 126327582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).