2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide

C23H21ClN4O2 — CID 135578419

IUPAC2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C/c2cc(/N=N/c3ccc(C)c(C)c3)ccc2O)c(Cl)c1
InChIInChI=1S/C23H21ClN4O2/c1-14-4-8-20(21(24)10-14)23(30)28-25-13-17-12-19(7-9-22(17)29)27-26-18-6-5-15(2)16(3)11-18/h4-13,29H,1-3H3,(H,28,30)/b25-13+,27-26+
InChIKeyXUQSZCFKKZOYAF-ZGQMNJRFSA-N
MW420.90 g/mol
LogP6.15
Rot. Bonds5

About 2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide

2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide (PubChem CID 135578419) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide
PubChem CID135578419
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C/c2cc(/N=N/c3ccc(C)c(C)c3)ccc2O)c(Cl)c1
InChIInChI=1S/C23H21ClN4O2/c1-14-4-8-20(21(24)10-14)23(30)28-25-13-17-12-19(7-9-22(17)29)27-26-18-6-5-15(2)16(3)11-18/h4-13,29H,1-3H3,(H,28,30)/b25-13+,27-26+
InChIKeyXUQSZCFKKZOYAF-ZGQMNJRFSA-N
XLogP6.15
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-chloro-N-[(Z)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-4-methylbenzamide
CID 135759804
2-chloro-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137170826
2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide
CID 126057715
2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 135554740
2-(3,4-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide
CID 135590115
2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 136714380
N-[(3-chloro-2-hydroxyphenyl)methylideneamino]-2-hydroxy-4-methylbenzamide
CID 137072981
2-chloro-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 7373594
4-chloro-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]benzamide
CID 135688213
2-chloro-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135554727
2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126058894
N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]benzamide
CID 135578358

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide (CID 135578419) is 2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C/c2cc(/N=N/c3ccc(C)c(C)c3)ccc2O)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide?
The InChIKey is XUQSZCFKKZOYAF-ZGQMNJRFSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-14-4-8-20(21(24)10-14)23(30)28-25-13-17-12-19(7-9-22(17)29)27-26-18-6-5-15(2)16(3)11-18/h4-13,29H,1-3H3,(H,28,30)/b25-13+,27-26+.
What are the key properties of 2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide?
2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 420.90 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 135578419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).