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

C23H19ClN4O6 — CID 126265070

IUPACN-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O6/c1-33-21-11-15(13-25-27-23(30)16-3-2-4-19(12-16)28(31)32)5-10-20(21)34-14-22(29)26-18-8-6-17(24)7-9-18/h2-13H,14H2,1H3,(H,26,29)(H,27,30)/b25-13+
InChIKeyWJJWKVKUHVKNIG-DHRITJCHSA-N
MW482.88 g/mol
LogP4.04
Rot. Bonds9

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

N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 126265070) has the molecular formula C23H19ClN4O6 and a molecular weight of 482.88 g/mol. Its IUPAC name is N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
PubChem CID126265070
Molecular FormulaC23H19ClN4O6
Molecular Weight482.88 g/mol
Exact Mass482.10
IUPAC NameN-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O6/c1-33-21-11-15(13-25-27-23(30)16-3-2-4-19(12-16)28(31)32)5-10-20(21)34-14-22(29)26-18-8-6-17(24)7-9-18/h2-13H,14H2,1H3,(H,26,29)(H,27,30)/b25-13+
InChIKeyWJJWKVKUHVKNIG-DHRITJCHSA-N
XLogP4.04
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 54.04
H-Bond Donors ≤ 52
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-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176
N-[[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 4265248
N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126265636
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 96884567
N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 126071863
4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195826
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126259090
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267673
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319509
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126262860
N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126261536
N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126272475

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide (CID 126265070) is N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide is COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is WJJWKVKUHVKNIG-DHRITJCHSA-N. The full InChI is InChI=1S/C23H19ClN4O6/c1-33-21-11-15(13-25-27-23(30)16-3-2-4-19(12-16)28(31)32)5-10-20(21)34-14-22(29)26-18-8-6-17(24)7-9-18/h2-13H,14H2,1H3,(H,26,29)(H,27,30)/b25-13+.
What are the key properties of N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 482.88 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126265070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).