ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate

C19H17BrCl2N2O3 — CID 85200793

IUPACethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate
SMILESCCOC(=O)C(=NNc1ccc(Cl)cc1Cl)C(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrCl2N2O3/c1-3-27-19(26)17(24-23-16-9-8-14(21)10-15(16)22)11(2)18(25)12-4-6-13(20)7-5-12/h4-11,23H,3H2,1-2H3
InChIKeySQNGJAUHOJDVIE-UHFFFAOYSA-N
MW472.17 g/mol
LogP5.61
Rot. Bonds7

About ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate

ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate (PubChem CID 85200793) has the molecular formula C19H17BrCl2N2O3 and a molecular weight of 472.17 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate
PubChem CID85200793
Molecular FormulaC19H17BrCl2N2O3
Molecular Weight472.17 g/mol
Exact Mass469.98
IUPAC Nameethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate
SMILESCCOC(=O)C(=NNc1ccc(Cl)cc1Cl)C(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrCl2N2O3/c1-3-27-19(26)17(24-23-16-9-8-14(21)10-15(16)22)11(2)18(25)12-4-6-13(20)7-5-12/h4-11,23H,3H2,1-2H3
InChIKeySQNGJAUHOJDVIE-UHFFFAOYSA-N
XLogP5.61
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.17
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate
CID 10600492
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
CID 12858861
ethyl (2E)-2-[(2,4-dichlorophenyl)hydrazinylidene]-2-iodoacetate
CID 24873970
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3,3,3-trifluoropropanoate
CID 134106161
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
ethyl 4-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 87640977
CID 69196430
CID 69196430
ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
CID 6413876
ethyl (2E)-2-[[2-chloro-4-[3-chloro-4-[(2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]propanoate
CID 177479961
ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate
CID 75480535
ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-3,7-dimethyloct-6-enoate
CID 177442913
ethyl 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate
CID 4659588

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate (CID 85200793) is ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate is CCOC(=O)C(=NNc1ccc(Cl)cc1Cl)C(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate?
The InChIKey is SQNGJAUHOJDVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrCl2N2O3/c1-3-27-19(26)17(24-23-16-9-8-14(21)10-15(16)22)11(2)18(25)12-4-6-13(20)7-5-12/h4-11,23H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate?
ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate has a molecular weight of 472.17 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 85200793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).