N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline

C20H15Cl2N3O3 — CID 96881846

IUPACN-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccccc2OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H15Cl2N3O3/c21-16-6-5-15(19(22)11-16)13-28-20-4-2-1-3-14(20)12-23-24-17-7-9-18(10-8-17)25(26)27/h1-12,24H,13H2/b23-12+
InChIKeyUOKLJTCQXHONSX-FSJBWODESA-N
MW416.26 g/mol
LogP5.93
Rot. Bonds7

About N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline

N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline (PubChem CID 96881846) has the molecular formula C20H15Cl2N3O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
PubChem CID96881846
Molecular FormulaC20H15Cl2N3O3
Molecular Weight416.26 g/mol
Exact Mass415.05
IUPAC NameN-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccccc2OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H15Cl2N3O3/c21-16-6-5-15(19(22)11-16)13-28-20-4-2-1-3-14(20)12-23-24-17-7-9-18(10-8-17)25(26)27/h1-12,24H,13H2/b23-12+
InChIKeyUOKLJTCQXHONSX-FSJBWODESA-N
XLogP5.93
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.26
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 124541111
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 75210800
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382696
N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3357833
N-[[2-[3-(2-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3666072
2-(4-chlorophenyl)-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 21379840
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-fluoroaniline
CID 110840868
4-chloro-N-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110840677
2-(chloromethyl)-1-[(2,4-dichlorophenyl)methoxy]-4-nitrobenzene
CID 43473004
4-chloro-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21379718
2-bromo-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245231
2-(4-bromoanilino)-N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126349752

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline (CID 96881846) is N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline is O=[N+]([O-])c1ccc(N/N=C/c2ccccc2OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline?
The InChIKey is UOKLJTCQXHONSX-FSJBWODESA-N. The full InChI is InChI=1S/C20H15Cl2N3O3/c21-16-6-5-15(19(22)11-16)13-28-20-4-2-1-3-14(20)12-23-24-17-7-9-18(10-8-17)25(26)27/h1-12,24H,13H2/b23-12+.
What are the key properties of N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline?
N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline has a molecular weight of 416.26 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 96881846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).