2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide

C18H18ClIN2O4 — CID 135531760

IUPAC2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc(Cl)c(C)c2)cc(I)c1O
InChIInChI=1S/C18H18ClIN2O4/c1-3-25-16-8-12(7-15(20)18(16)24)9-21-22-17(23)10-26-13-4-5-14(19)11(2)6-13/h4-9,24H,3,10H2,1-2H3,(H,22,23)/b21-9+
InChIKeyOSEOLPUNWBBOEU-ZVBGSRNCSA-N
MW488.71 g/mol
LogP3.89
Rot. Bonds7

About 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide

2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide (PubChem CID 135531760) has the molecular formula C18H18ClIN2O4 and a molecular weight of 488.71 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
PubChem CID135531760
Molecular FormulaC18H18ClIN2O4
Molecular Weight488.71 g/mol
Exact Mass488.00
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc(Cl)c(C)c2)cc(I)c1O
InChIInChI=1S/C18H18ClIN2O4/c1-3-25-16-8-12(7-15(20)18(16)24)9-21-22-17(23)10-26-13-4-5-14(19)11(2)6-13/h4-9,24H,3,10H2,1-2H3,(H,22,23)/b21-9+
InChIKeyOSEOLPUNWBBOEU-ZVBGSRNCSA-N
XLogP3.89
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.71
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135873416
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide
CID 136734200
N-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 1381741
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
CID 135614187
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 9316720
2-(4-chloro-3-methylphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135412104
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 39819572
2-(2-ethoxyphenoxy)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 135614416
N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide
CID 3509912
2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide
CID 135926013
2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 19190730
2-(3,4-dimethylphenoxy)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 689586

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide (CID 135531760) is 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide is CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)c(C)c2)cc(I)c1O.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide?
The InChIKey is OSEOLPUNWBBOEU-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H18ClIN2O4/c1-3-25-16-8-12(7-15(20)18(16)24)9-21-22-17(23)10-26-13-4-5-14(19)11(2)6-13/h4-9,24H,3,10H2,1-2H3,(H,22,23)/b21-9+.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide has a molecular weight of 488.71 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135531760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).