N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C22H15Cl2F3IN3O4 — CID 126107077

About N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126107077) has the molecular formula C22H15Cl2F3IN3O4 and a molecular weight of 640.18 g/mol. Its IUPAC name is N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• PubChem CID: 126107077
• Molecular Formula: C22H15Cl2F3IN3O4
• Molecular Weight: 640.18 g/mol
• Exact Mass: 638.94
• IUPAC Name: N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• SMILES: COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H15Cl2F3IN3O4/c1-34-20-8-13(7-17(28)21(20)35-11-12-2-4-15(23)16(24)6-12)10-29-30-18-5-3-14(22(25,26)27)9-19(18)31(32)33/h2-10,30H,11H2,1H3/b29-10-
• InChIKey: RXMMSLDWHJHLNE-DANHRZQXSA-N
• XLogP: 7.56
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.18
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The IUPAC name of N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126107077) is N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

What is the SMILES notation for N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The canonical SMILES for N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The InChIKey is RXMMSLDWHJHLNE-DANHRZQXSA-N. The full InChI is InChI=1S/C22H15Cl2F3IN3O4/c1-34-20-8-13(7-17(28)21(20)35-11-12-2-4-15(23)16(24)6-12)10-29-30-18-5-3-14(22(25,26)27)9-19(18)31(32)33/h2-10,30H,11H2,1H3/b29-10-.

What are the key properties of N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 640.18 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126107077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).