methyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate

C17H14F2N2O3 — CID 168908012

IUPACmethyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N(C)C(=O)c2ccccc2F)cc1F
InChIInChI=1S/C17H14F2N2O3/c1-21(16(22)12-5-3-4-6-14(12)18)20-10-11-7-8-13(15(19)9-11)17(23)24-2/h3-10H,1-2H3/b20-10+
InChIKeyRDYUOANPYCCLMU-KEBDBYFISA-N
MW332.31 g/mol
LogP2.86
Rot. Bonds4

About methyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate

methyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate (PubChem CID 168908012) has the molecular formula C17H14F2N2O3 and a molecular weight of 332.31 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate
PubChem CID168908012
Molecular FormulaC17H14F2N2O3
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Namemethyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N(C)C(=O)c2ccccc2F)cc1F
InChIInChI=1S/C17H14F2N2O3/c1-21(16(22)12-5-3-4-6-14(12)18)20-10-11-7-8-13(15(19)9-11)17(23)24-2/h3-10H,1-2H3/b20-10+
InChIKeyRDYUOANPYCCLMU-KEBDBYFISA-N
XLogP2.86
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
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 4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate
CID 168908043
methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate
CID 168907917
methyl 2-[(2-fluorobenzoyl)-methylamino]benzoate
CID 3249566
methyl 5-[[(2-fluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 31711214
methyl 2-fluoro-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 164898754
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 2462733
methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate
CID 156640185
methyl 3-[(2-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 61052680
methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate
CID 106149213
methyl 2-phosphanylbenzoate
CID 156736008
methyl 2-[[(E)-benzylideneamino]-(3-methoxy-3-oxopropanoyl)amino]benzoate
CID 59168805

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate (CID 168908012) is methyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/N(C)C(=O)c2ccccc2F)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate?
The InChIKey is RDYUOANPYCCLMU-KEBDBYFISA-N. The full InChI is InChI=1S/C17H14F2N2O3/c1-21(16(22)12-5-3-4-6-14(12)18)20-10-11-7-8-13(15(19)9-11)17(23)24-2/h3-10H,1-2H3/b20-10+.
What are the key properties of methyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate?
methyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate has a molecular weight of 332.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate is sourced from PubChem (CID 168908012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).