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

C22H19ClN4O3 — CID 135643956

IUPAC2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2cc(/N=N/c3ccccc3)ccc2O)ccc1Cl
InChIInChI=1S/C22H19ClN4O3/c1-15-11-19(8-9-20(15)23)30-14-22(29)27-24-13-16-12-18(7-10-21(16)28)26-25-17-5-3-2-4-6-17/h2-13,28H,14H2,1H3,(H,27,29)/b24-13+,26-25+
InChIKeyRNQMFNBXUAHXJJ-ZXSYOUNQSA-N
MW422.87 g/mol
LogP5.30
Rot. Bonds7

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

2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide (PubChem CID 135643956) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide
PubChem CID135643956
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2cc(/N=N/c3ccccc3)ccc2O)ccc1Cl
InChIInChI=1S/C22H19ClN4O3/c1-15-11-19(8-9-20(15)23)30-14-22(29)27-24-13-16-12-18(7-10-21(16)28)26-25-17-5-3-2-4-6-17/h2-13,28H,14H2,1H3,(H,27,29)/b24-13+,26-25+
InChIKeyRNQMFNBXUAHXJJ-ZXSYOUNQSA-N
XLogP5.30
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.87
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 135643704
2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 135643954
2-(3,4-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide
CID 135590115
2-(2,4-dimethylphenoxy)-N-[(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide
CID 2833137
N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590240
2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135607176
2-(4-chloro-3-methylphenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 5229956
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136661400
N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135643958
2-(4-chloro-3,5-dimethylphenoxy)-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 917786
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136661557
N-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
CID 3918115

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide (CID 135643956) is 2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide is Cc1cc(OCC(=O)N/N=C/c2cc(/N=N/c3ccccc3)ccc2O)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide?
The InChIKey is RNQMFNBXUAHXJJ-ZXSYOUNQSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-15-11-19(8-9-20(15)23)30-14-22(29)27-24-13-16-12-18(7-10-21(16)28)26-25-17-5-3-2-4-6-17/h2-13,28H,14H2,1H3,(H,27,29)/b24-13+,26-25+.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide has a molecular weight of 422.87 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135643956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).