N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide

C22H15Cl3N4O5 — CID 126265636

IUPACN-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESO=C(COc1c(Cl)cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl3N4O5/c23-15-4-6-16(7-5-15)27-20(30)12-34-21-18(24)8-13(9-19(21)25)11-26-28-22(31)14-2-1-3-17(10-14)29(32)33/h1-11H,12H2,(H,27,30)(H,28,31)/b26-11+
InChIKeyZLJIIGIZYCOJLF-KBKYJPHKSA-N
MW521.74 g/mol
LogP5.34
Rot. Bonds8

About N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide

N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 126265636) has the molecular formula C22H15Cl3N4O5 and a molecular weight of 521.74 g/mol. Its IUPAC name is N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
PubChem CID126265636
Molecular FormulaC22H15Cl3N4O5
Molecular Weight521.74 g/mol
Exact Mass520.01
IUPAC NameN-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESO=C(COc1c(Cl)cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl3N4O5/c23-15-4-6-16(7-5-15)27-20(30)12-34-21-18(24)8-13(9-19(21)25)11-26-28-22(31)14-2-1-3-17(10-14)29(32)33/h1-11H,12H2,(H,27,30)(H,28,31)/b26-11+
InChIKeyZLJIIGIZYCOJLF-KBKYJPHKSA-N
XLogP5.34
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.74
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126265070
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126278480
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126262075
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]methylideneamino]benzamide
CID 126266809
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267673
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136712211
N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide
CID 126270832
N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126257388
N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126272778
N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126366921
N-[(E)-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126269814

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide (CID 126265636) is N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide is O=C(COc1c(Cl)cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1Cl)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is ZLJIIGIZYCOJLF-KBKYJPHKSA-N. The full InChI is InChI=1S/C22H15Cl3N4O5/c23-15-4-6-16(7-5-15)27-20(30)12-34-21-18(24)8-13(9-19(21)25)11-26-28-22(31)14-2-1-3-17(10-14)29(32)33/h1-11H,12H2,(H,27,30)(H,28,31)/b26-11+.
What are the key properties of N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 521.74 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126265636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).