methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate

C17H13F3N2O3 — CID 168907917

IUPACmethyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(/C=N/N(C)C(=O)c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C17H13F3N2O3/c1-22(16(23)13-6-5-12(18)8-15(13)20)21-9-11-4-3-10(7-14(11)19)17(24)25-2/h3-9H,1-2H3/b21-9+
InChIKeyNZFRLMNBNPHPCR-ZVBGSRNCSA-N
MW350.30 g/mol
LogP3.00
Rot. Bonds4

About methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate

methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate (PubChem CID 168907917) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate
PubChem CID168907917
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Namemethyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(/C=N/N(C)C(=O)c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C17H13F3N2O3/c1-22(16(23)13-6-5-12(18)8-15(13)20)21-9-11-4-3-10(7-14(11)19)17(24)25-2/h3-9H,1-2H3/b21-9+
InChIKeyNZFRLMNBNPHPCR-ZVBGSRNCSA-N
XLogP3.00
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.00
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'}

Analyze methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate
CID 168907894
methyl 4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate
CID 168908043
methyl 2-fluoro-4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate
CID 168908012
methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate
CID 168908036
4-[(E)-[[2-(dimethylamino)benzoyl]-methylhydrazinylidene]methyl]-3-fluoro-N-hydroxybenzamide
CID 168907975
methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate
CID 169459511
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123
methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 17391085
methyl 3-[(2,4-difluorobenzoyl)amino]benzoate
CID 40652964
methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate
CID 135057467
methyl 3-fluoro-4-[(E)-[(2-fluoro-3-methylbenzoyl)hydrazinylidene]methyl]benzoate
CID 168908057
methyl 3-fluorobenzoate
CID 521184

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate (CID 168907917) is methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate is COC(=O)c1ccc(/C=N/N(C)C(=O)c2ccc(F)cc2F)c(F)c1.
What is the InChIKey of methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate?
The InChIKey is NZFRLMNBNPHPCR-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c1-22(16(23)13-6-5-12(18)8-15(13)20)21-9-11-4-3-10(7-14(11)19)17(24)25-2/h3-9H,1-2H3/b21-9+.
What are the key properties of methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate?
methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate has a molecular weight of 350.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate is sourced from PubChem (CID 168907917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).