(3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one

C18H18ClN3O — CID 5466429

IUPAC(3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one
SMILESCC(=O)C(=N/Nc1ccc(Cl)cc1)/C(C)=N/c1ccc(C)cc1
InChIInChI=1S/C18H18ClN3O/c1-12-4-8-16(9-5-12)20-13(2)18(14(3)23)22-21-17-10-6-15(19)7-11-17/h4-11,21H,1-3H3/b20-13+,22-18+
InChIKeyBDUQGXQYUZUWHE-IBGAOZTISA-N
MW327.82 g/mol
LogP4.80
Rot. Bonds5

About (3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one

(3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one (PubChem CID 5466429) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is (3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one
PubChem CID5466429
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name(3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one
SMILESCC(=O)C(=N/Nc1ccc(Cl)cc1)/C(C)=N/c1ccc(C)cc1
InChIInChI=1S/C18H18ClN3O/c1-12-4-8-16(9-5-12)20-13(2)18(14(3)23)22-21-17-10-6-15(19)7-11-17/h4-11,21H,1-3H3/b20-13+,22-18+
InChIKeyBDUQGXQYUZUWHE-IBGAOZTISA-N
XLogP4.80
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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-[(4-chlorophenyl)hydrazinylidene]butan-2-one
CID 4562553
(3Z,4Z)-3-hydroxyimino-4-[(4-methylphenyl)hydrazinylidene]pentan-2-one
CID 137278520
(3Z)-3-[(4-chlorophenyl)hydrazinylidene]-4-iminopentan-2-one
CID 101027976
(2E)-3-(4-methoxyphenyl)imino-2-[(4-methylphenyl)hydrazinylidene]-1-phenylbutan-1-one
CID 11315148
(2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide
CID 5397931
N-(4-chlorophenyl)ethanehydrazonoyl chloride
CID 86039764
(3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one
CID 11357944
(2Z,3E)-1-(4-chlorophenyl)-3-hydrazinylidene-2-[(4-methylphenyl)hydrazinylidene]propan-1-one
CID 20850740
N-(4-methylanilino)-2-oxopropanimidoyl cyanide
CID 563292
methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate
CID 88827249
ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate
CID 51413538
(2Z)-2-(4-chlorophenyl)sulfonyl-2-[(4-methylphenyl)hydrazinylidene]acetohydrazide
CID 6034461

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one?
The IUPAC name of (3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one (CID 5466429) is (3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one.
What is the SMILES notation for (3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one?
The canonical SMILES for (3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one is CC(=O)C(=N/Nc1ccc(Cl)cc1)/C(C)=N/c1ccc(C)cc1.
What is the InChIKey of (3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one?
The InChIKey is BDUQGXQYUZUWHE-IBGAOZTISA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-12-4-8-16(9-5-12)20-13(2)18(14(3)23)22-21-17-10-6-15(19)7-11-17/h4-11,21H,1-3H3/b20-13+,22-18+.
What are the key properties of (3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one?
(3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one has a molecular weight of 327.82 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one is sourced from PubChem (CID 5466429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).