N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide

C22H16Cl2N4O5 — CID 126267673

IUPACN-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
SMILESO=C(COc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2N4O5/c23-16-4-6-17(7-5-16)26-21(29)13-33-20-10-1-14(11-19(20)24)12-25-27-22(30)15-2-8-18(9-3-15)28(31)32/h1-12H,13H2,(H,26,29)(H,27,30)/b25-12+
InChIKeyDJHOYRUWOULKQS-BRJLIKDPSA-N
MW487.30 g/mol
LogP4.68
Rot. Bonds8

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

N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 126267673) has the molecular formula C22H16Cl2N4O5 and a molecular weight of 487.30 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
PubChem CID126267673
Molecular FormulaC22H16Cl2N4O5
Molecular Weight487.30 g/mol
Exact Mass486.05
IUPAC NameN-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
SMILESO=C(COc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2N4O5/c23-16-4-6-17(7-5-16)26-21(29)13-33-20-10-1-14(11-19(20)24)12-25-27-22(30)15-2-8-18(9-3-15)28(31)32/h1-12H,13H2,(H,26,29)(H,27,30)/b25-12+
InChIKeyDJHOYRUWOULKQS-BRJLIKDPSA-N
XLogP4.68
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 54.68
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-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506655
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126257004
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126265070
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319509
N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126265636
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126331769
N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126366921
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267751
N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126270335
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126327696
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126256356

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide (CID 126267673) is N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide is O=C(COc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is DJHOYRUWOULKQS-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H16Cl2N4O5/c23-16-4-6-17(7-5-16)26-21(29)13-33-20-10-1-14(11-19(20)24)12-25-27-22(30)15-2-8-18(9-3-15)28(31)32/h1-12H,13H2,(H,26,29)(H,27,30)/b25-12+.
What are the key properties of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 487.30 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 126267673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).