N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C25H16Cl2F3N3O3 — CID 126071054

About N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126071054) has the molecular formula C25H16Cl2F3N3O3 and a molecular weight of 534.32 g/mol. Its IUPAC name is N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• PubChem CID: 126071054
• Molecular Formula: C25H16Cl2F3N3O3
• Molecular Weight: 534.32 g/mol
• Exact Mass: 533.05
• IUPAC Name: N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• SMILES: O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12
• InChI: InChI=1S/C25H16Cl2F3N3O3/c26-18-8-5-16(21(27)12-18)14-36-24-10-6-15-3-1-2-4-19(15)20(24)13-31-32-22-9-7-17(25(28,29)30)11-23(22)33(34)35/h1-13,32H,14H2/b31-13-
• InChIKey: FCSZXHHGXVPZHA-AAPHRLRXSA-N
• XLogP: 8.10
• TPSA: 76.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.32
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The IUPAC name of N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126071054) is N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

What is the SMILES notation for N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The canonical SMILES for N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12.

What is the InChIKey of N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The InChIKey is FCSZXHHGXVPZHA-AAPHRLRXSA-N. The full InChI is InChI=1S/C25H16Cl2F3N3O3/c26-18-8-5-16(21(27)12-18)14-36-24-10-6-15-3-1-2-4-19(15)20(24)13-31-32-22-9-7-17(25(28,29)30)11-23(22)33(34)35/h1-13,32H,14H2/b31-13-.

What are the key properties of N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 534.32 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126071054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).