N-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide

C17H11Cl3N2O2 — CID 91896057

IUPACN-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(-c2c(Cl)cccc2Cl)cc1Cl
InChIInChI=1S/C17H11Cl3N2O2/c1-9(23)11(8-21)17(24)22-15-6-5-10(7-14(15)20)16-12(18)3-2-4-13(16)19/h2-7,11H,1H3,(H,22,24)
InChIKeyGALRKEBJYLVKQJ-UHFFFAOYSA-N
MW381.65 g/mol
LogP4.98
Rot. Bonds4

About N-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide

N-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide (PubChem CID 91896057) has the molecular formula C17H11Cl3N2O2 and a molecular weight of 381.65 g/mol. Its IUPAC name is N-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide
PubChem CID91896057
Molecular FormulaC17H11Cl3N2O2
Molecular Weight381.65 g/mol
Exact Mass379.99
IUPAC NameN-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(-c2c(Cl)cccc2Cl)cc1Cl
InChIInChI=1S/C17H11Cl3N2O2/c1-9(23)11(8-21)17(24)22-15-6-5-10(7-14(15)20)16-12(18)3-2-4-13(16)19/h2-7,11H,1H3,(H,22,24)
InChIKeyGALRKEBJYLVKQJ-UHFFFAOYSA-N
XLogP4.98
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide?
The IUPAC name of N-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide (CID 91896057) is N-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide.
What is the SMILES notation for N-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide?
The canonical SMILES for N-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide is CC(=O)C(C#N)C(=O)Nc1ccc(-c2c(Cl)cccc2Cl)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide?
The InChIKey is GALRKEBJYLVKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2O2/c1-9(23)11(8-21)17(24)22-15-6-5-10(7-14(15)20)16-12(18)3-2-4-13(16)19/h2-7,11H,1H3,(H,22,24).
What are the key properties of N-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide?
N-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide has a molecular weight of 381.65 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(2,6-dichlorophenyl)phenyl]-2-cyano-3-oxobutanamide is sourced from PubChem (CID 91896057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).