N'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide

C22H18Cl2N4O3 — CID 98157842

IUPACN'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide
SMILESC/C(CC(=O)Nc1cc(Cl)cc(Cl)c1)=N\NC(=O)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H18Cl2N4O3/c1-13(9-20(29)25-17-11-15(23)10-16(24)12-17)27-28-22(31)21(30)26-19-8-4-6-14-5-2-3-7-18(14)19/h2-8,10-12H,9H2,1H3,(H,25,29)(H,26,30)(H,28,31)/b27-13+
InChIKeyLOZDEKPXOQOCEI-UVHMKAGCSA-N
MW457.32 g/mol
LogP4.61
Rot. Bonds5

About N'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide

N'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide (PubChem CID 98157842) has the molecular formula C22H18Cl2N4O3 and a molecular weight of 457.32 g/mol. Its IUPAC name is N'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide.

Molecular Properties

Compound NameN'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide
PubChem CID98157842
Molecular FormulaC22H18Cl2N4O3
Molecular Weight457.32 g/mol
Exact Mass456.08
IUPAC NameN'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide
SMILESC/C(CC(=O)Nc1cc(Cl)cc(Cl)c1)=N\NC(=O)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H18Cl2N4O3/c1-13(9-20(29)25-17-11-15(23)10-16(24)12-17)27-28-22(31)21(30)26-19-8-4-6-14-5-2-3-7-18(14)19/h2-8,10-12H,9H2,1H3,(H,25,29)(H,26,30)(H,28,31)/b27-13+
InChIKeyLOZDEKPXOQOCEI-UVHMKAGCSA-N
XLogP4.61
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide?
The IUPAC name of N'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide (CID 98157842) is N'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide.
What is the SMILES notation for N'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide?
The canonical SMILES for N'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide is C/C(CC(=O)Nc1cc(Cl)cc(Cl)c1)=N\NC(=O)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of N'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide?
The InChIKey is LOZDEKPXOQOCEI-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H18Cl2N4O3/c1-13(9-20(29)25-17-11-15(23)10-16(24)12-17)27-28-22(31)21(30)26-19-8-4-6-14-5-2-3-7-18(14)19/h2-8,10-12H,9H2,1H3,(H,25,29)(H,26,30)(H,28,31)/b27-13+.
What are the key properties of N'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide?
N'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide has a molecular weight of 457.32 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide is sourced from PubChem (CID 98157842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).