N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C25H21F3N4O6 — CID 126106008

About N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126106008) has the molecular formula C25H21F3N4O6 and a molecular weight of 530.46 g/mol. Its IUPAC name is N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• PubChem CID: 126106008
• Molecular Formula: C25H21F3N4O6
• Molecular Weight: 530.46 g/mol
• Exact Mass: 530.14
• IUPAC Name: N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• SMILES: C=CCc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(OC)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H21F3N4O6/c1-3-4-18-11-17(14-29-30-21-10-7-19(25(26,27)28)13-22(21)32(35)36)12-23(37-2)24(18)38-15-16-5-8-20(9-6-16)31(33)34/h3,5-14,30H,1,4,15H2,2H3/b29-14-
• InChIKey: RVASQKTXYAMQPA-NUJZUDFISA-N
• XLogP: 6.28
• TPSA: 129.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	6.28
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 N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The IUPAC name of N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126106008) is N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

What is the SMILES notation for N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The canonical SMILES for N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is C=CCc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(OC)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The InChIKey is RVASQKTXYAMQPA-NUJZUDFISA-N. The full InChI is InChI=1S/C25H21F3N4O6/c1-3-4-18-11-17(14-29-30-21-10-7-19(25(26,27)28)13-22(21)32(35)36)12-23(37-2)24(18)38-15-16-5-8-20(9-6-16)31(33)34/h3,5-14,30H,1,4,15H2,2H3/b29-14-.

What are the key properties of N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 530.46 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126106008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).