N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide

C23H19ClIN3O4 — CID 126278513

IUPACN-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClIN3O4/c1-31-20-12-15(13-26-28-23(30)16-5-3-2-4-6-16)11-19(25)22(20)32-14-21(29)27-18-9-7-17(24)8-10-18/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyPTOOQMLXHZEYMF-LGJNPRDNSA-N
MW563.78 g/mol
LogP4.73
Rot. Bonds8

About N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide

N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide (PubChem CID 126278513) has the molecular formula C23H19ClIN3O4 and a molecular weight of 563.78 g/mol. Its IUPAC name is N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
PubChem CID126278513
Molecular FormulaC23H19ClIN3O4
Molecular Weight563.78 g/mol
Exact Mass563.01
IUPAC NameN-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClIN3O4/c1-31-20-12-15(13-26-28-23(30)16-5-3-2-4-6-16)11-19(25)22(20)32-14-21(29)27-18-9-7-17(24)8-10-18/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyPTOOQMLXHZEYMF-LGJNPRDNSA-N
XLogP4.73
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.78
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126200271
N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126255223
4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126270773
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126266022
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126254737
N-(4-chlorophenyl)-2-(4-formyl-2-iodo-6-methoxyphenoxy)acetamide
CID 17202159
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126383357
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]methylideneamino]benzamide
CID 126266809
N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126273588
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126323799
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126200418

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide (CID 126278513) is N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccccc2)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is PTOOQMLXHZEYMF-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19ClIN3O4/c1-31-20-12-15(13-26-28-23(30)16-5-3-2-4-6-16)11-19(25)22(20)32-14-21(29)27-18-9-7-17(24)8-10-18/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13+.
What are the key properties of N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 563.78 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126278513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).