N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline

C20H12Cl2I2N4O5 — CID 21370915

IUPACN-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12Cl2I2N4O5/c21-13-2-1-12(15(22)7-13)10-33-20-16(23)5-11(6-17(20)24)9-25-26-18-4-3-14(27(29)30)8-19(18)28(31)32/h1-9,26H,10H2/b25-9+
InChIKeyVOZTZUSMWMPHAR-YCPBAFNGSA-N
MW713.05 g/mol
LogP7.04
Rot. Bonds8

About N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline

N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline (PubChem CID 21370915) has the molecular formula C20H12Cl2I2N4O5 and a molecular weight of 713.05 g/mol. Its IUPAC name is N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline
PubChem CID21370915
Molecular FormulaC20H12Cl2I2N4O5
Molecular Weight713.05 g/mol
Exact Mass711.83
IUPAC NameN-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12Cl2I2N4O5/c21-13-2-1-12(15(22)7-13)10-33-20-16(23)5-11(6-17(20)24)9-25-26-18-4-3-14(27(29)30)8-19(18)28(31)32/h1-9,26H,10H2/b25-9+
InChIKeyVOZTZUSMWMPHAR-YCPBAFNGSA-N
XLogP7.04
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.05
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126075899
N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline
CID 124587001
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline
CID 21370918
N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126102184
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126205694
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126095239
2,4-dichloro-6-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 5173716
N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126071054
N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126101173
N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline
CID 4198764

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline (CID 21370915) is N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is VOZTZUSMWMPHAR-YCPBAFNGSA-N. The full InChI is InChI=1S/C20H12Cl2I2N4O5/c21-13-2-1-12(15(22)7-13)10-33-20-16(23)5-11(6-17(20)24)9-25-26-18-4-3-14(27(29)30)8-19(18)28(31)32/h1-9,26H,10H2/b25-9+.
What are the key properties of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline?
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 713.05 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 21370915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).