methyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate

C19H20BrFN2O2 — CID 10024345

IUPACmethyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)/C(C)=N/Nc1cc(C)ccc1Br
InChIInChI=1S/C19H20BrFN2O2/c1-12-4-9-17(20)18(10-12)23-22-13(2)16(19(24)25-3)11-14-5-7-15(21)8-6-14/h4-10,16,23H,11H2,1-3H3/b22-13+
InChIKeyUETIRRBNTQGGQH-LPYMAVHISA-N
MW407.28 g/mol
LogP4.72
Rot. Bonds6

About methyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate

methyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate (PubChem CID 10024345) has the molecular formula C19H20BrFN2O2 and a molecular weight of 407.28 g/mol. Its IUPAC name is methyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate
PubChem CID10024345
Molecular FormulaC19H20BrFN2O2
Molecular Weight407.28 g/mol
Exact Mass406.07
IUPAC Namemethyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)/C(C)=N/Nc1cc(C)ccc1Br
InChIInChI=1S/C19H20BrFN2O2/c1-12-4-9-17(20)18(10-12)23-22-13(2)16(19(24)25-3)11-14-5-7-15(21)8-6-14/h4-10,16,23H,11H2,1-3H3/b22-13+
InChIKeyUETIRRBNTQGGQH-LPYMAVHISA-N
XLogP4.72
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide
CID 174571638
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
N-(2-bromo-5-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 103753599
ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate
CID 176573957
methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate
CID 97291386
N-(2-bromo-5-methylphenyl)-2,4-difluorobenzamide
CID 82706445
methyl 3-ethoxyimino-2-[(4-hydroxyphenyl)methyl]butanoate
CID 143039907
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate
CID 175668864

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate?
The IUPAC name of methyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate (CID 10024345) is methyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate.
What is the SMILES notation for methyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate?
The canonical SMILES for methyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate is COC(=O)C(Cc1ccc(F)cc1)/C(C)=N/Nc1cc(C)ccc1Br.
What is the InChIKey of methyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate?
The InChIKey is UETIRRBNTQGGQH-LPYMAVHISA-N. The full InChI is InChI=1S/C19H20BrFN2O2/c1-12-4-9-17(20)18(10-12)23-22-13(2)16(19(24)25-3)11-14-5-7-15(21)8-6-14/h4-10,16,23H,11H2,1-3H3/b22-13+.
What are the key properties of methyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate?
methyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate has a molecular weight of 407.28 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate is sourced from PubChem (CID 10024345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).