N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide

C28H24Cl2N4O3 — CID 98058160

IUPACN'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H24Cl2N4O3/c1-18-14-21(19(2)34(18)26-13-8-22(29)15-25(26)30)16-31-33-28(36)27(35)32-23-9-11-24(12-10-23)37-17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,32,35)(H,33,36)/b31-16-
InChIKeyFOGXWAGGWQKWKS-ACXHZZMFSA-N
MW535.43 g/mol
LogP6.07
Rot. Bonds7

About N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide

N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide (PubChem CID 98058160) has the molecular formula C28H24Cl2N4O3 and a molecular weight of 535.43 g/mol. Its IUPAC name is N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide
PubChem CID98058160
Molecular FormulaC28H24Cl2N4O3
Molecular Weight535.43 g/mol
Exact Mass534.12
IUPAC NameN'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H24Cl2N4O3/c1-18-14-21(19(2)34(18)26-13-8-22(29)15-25(26)30)16-31-33-28(36)27(35)32-23-9-11-24(12-10-23)37-17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,32,35)(H,33,36)/b31-16-
InChIKeyFOGXWAGGWQKWKS-ACXHZZMFSA-N
XLogP6.07
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_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)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide
CID 98058155
N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 94836793
N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide
CID 94837169
N-(4-chlorophenyl)-N'-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132951169
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 94833446
2-anilino-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126383755
N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-phenyloxamide
CID 94836783
N-benzyl-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836564
N-(2-chlorophenyl)-N'-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132951160
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838004
N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836878
N-(3-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836935

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide (CID 98058160) is N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide is Cc1cc(/C=N\NC(=O)C(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide?
The InChIKey is FOGXWAGGWQKWKS-ACXHZZMFSA-N. The full InChI is InChI=1S/C28H24Cl2N4O3/c1-18-14-21(19(2)34(18)26-13-8-22(29)15-25(26)30)16-31-33-28(36)27(35)32-23-9-11-24(12-10-23)37-17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,32,35)(H,33,36)/b31-16-.
What are the key properties of N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide?
N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide has a molecular weight of 535.43 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide is sourced from PubChem (CID 98058160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).