[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate

C21H20Cl2N2O5 — CID 19644711

IUPAC[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
SMILESO=C(CCC(=O)OC(CCCl)C(=O)c1ccc(Cl)cc1)NNC(=O)c1ccccc1
InChIInChI=1S/C21H20Cl2N2O5/c22-13-12-17(20(28)14-6-8-16(23)9-7-14)30-19(27)11-10-18(26)24-25-21(29)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,24,26)(H,25,29)
InChIKeyKMCCCJILZQJDHW-UHFFFAOYSA-N
MW451.31 g/mol
LogP3.30
Rot. Bonds9

About [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate

[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate (PubChem CID 19644711) has the molecular formula C21H20Cl2N2O5 and a molecular weight of 451.31 g/mol. Its IUPAC name is [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate.

Molecular Properties

Compound Name[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
PubChem CID19644711
Molecular FormulaC21H20Cl2N2O5
Molecular Weight451.31 g/mol
Exact Mass450.07
IUPAC Name[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
SMILESO=C(CCC(=O)OC(CCCl)C(=O)c1ccc(Cl)cc1)NNC(=O)c1ccccc1
InChIInChI=1S/C21H20Cl2N2O5/c22-13-12-17(20(28)14-6-8-16(23)9-7-14)30-19(27)11-10-18(26)24-25-21(29)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,24,26)(H,25,29)
InChIKeyKMCCCJILZQJDHW-UHFFFAOYSA-N
XLogP3.30
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate?
The IUPAC name of [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate (CID 19644711) is [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate.
What is the SMILES notation for [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate?
The canonical SMILES for [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate is O=C(CCC(=O)OC(CCCl)C(=O)c1ccc(Cl)cc1)NNC(=O)c1ccccc1.
What is the InChIKey of [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate?
The InChIKey is KMCCCJILZQJDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O5/c22-13-12-17(20(28)14-6-8-16(23)9-7-14)30-19(27)11-10-18(26)24-25-21(29)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,24,26)(H,25,29).
What are the key properties of [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate?
[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate has a molecular weight of 451.31 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate is sourced from PubChem (CID 19644711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).