N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

C22H16Cl2N4O6 — CID 126378521

IUPACN-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C22H16Cl2N4O6/c23-18-9-15(12-25-26-21(29)11-16-5-1-2-7-20(16)28(32)33)10-19(24)22(18)34-13-14-4-3-6-17(8-14)27(30)31/h1-10,12H,11,13H2,(H,26,29)/b25-12+
InChIKeyWWXOLBSZLIOJRU-BRJLIKDPSA-N
MW503.30 g/mol
LogP5.08
Rot. Bonds9

About N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 126378521) has the molecular formula C22H16Cl2N4O6 and a molecular weight of 503.30 g/mol. Its IUPAC name is N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID126378521
Molecular FormulaC22H16Cl2N4O6
Molecular Weight503.30 g/mol
Exact Mass502.04
IUPAC NameN-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C22H16Cl2N4O6/c23-18-9-15(12-25-26-21(29)11-16-5-1-2-7-20(16)28(32)33)10-19(24)22(18)34-13-14-4-3-6-17(8-14)27(30)31/h1-10,12H,11,13H2,(H,26,29)/b25-12+
InChIKeyWWXOLBSZLIOJRU-BRJLIKDPSA-N
XLogP5.08
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.30
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4642031
N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3955282
N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3317962
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3433096
N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124552236
N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378589
N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549000
N-[(E)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375692
N-[(E)-[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126376475
N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551902
2-(2,4-dinitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4298225
3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126378037

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 126378521) is N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1.
What is the InChIKey of N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is WWXOLBSZLIOJRU-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H16Cl2N4O6/c23-18-9-15(12-25-26-21(29)11-16-5-1-2-7-20(16)28(32)33)10-19(24)22(18)34-13-14-4-3-6-17(8-14)27(30)31/h1-10,12H,11,13H2,(H,26,29)/b25-12+.
What are the key properties of N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 503.30 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 126378521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).