methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate

C19H18F2N2O5 — CID 24511676

IUPACmethyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OC(C)C(=O)Nc2ccccc2OC(F)F)cc1
InChIInChI=1S/C19H18F2N2O5/c1-12(17(24)23-15-5-3-4-6-16(15)27-19(20)21)28-22-11-13-7-9-14(10-8-13)18(25)26-2/h3-12,19H,1-2H3,(H,23,24)/b22-11+
InChIKeyBNQFJRSXPWAIJB-SSDVNMTOSA-N
MW392.36 g/mol
LogP3.45
Rot. Bonds8

About methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate

methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate (PubChem CID 24511676) has the molecular formula C19H18F2N2O5 and a molecular weight of 392.36 g/mol. Its IUPAC name is methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate
PubChem CID24511676
Molecular FormulaC19H18F2N2O5
Molecular Weight392.36 g/mol
Exact Mass392.12
IUPAC Namemethyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OC(C)C(=O)Nc2ccccc2OC(F)F)cc1
InChIInChI=1S/C19H18F2N2O5/c1-12(17(24)23-15-5-3-4-6-16(15)27-19(20)21)28-22-11-13-7-9-14(10-8-13)18(25)26-2/h3-12,19H,1-2H3,(H,23,24)/b22-11+
InChIKeyBNQFJRSXPWAIJB-SSDVNMTOSA-N
XLogP3.45
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate 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

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46630049
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740477
4-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxybenzamide
CID 8946649
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxypropanamide
CID 7662671
methyl 4-[(E)-3-[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637365
(2S)-2-amino-N-[2-(difluoromethoxy)phenyl]propanamide
CID 61147422
methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate
CID 24511681
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8976115
(2S)-2-[(Z)-benzylideneamino]oxy-N-phenylpropanamide
CID 7644163
methyl 4-[(E)-3-oxo-3-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxyprop-1-enyl]benzoate
CID 8637215
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(phenylsulfamoyl)benzoate
CID 55417394
2-amino-N-[2-(difluoromethoxy)phenyl]-3-methylbutanamide
CID 43146665

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate (CID 24511676) is methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate is COC(=O)c1ccc(/C=N/OC(C)C(=O)Nc2ccccc2OC(F)F)cc1.
What is the InChIKey of methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate?
The InChIKey is BNQFJRSXPWAIJB-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H18F2N2O5/c1-12(17(24)23-15-5-3-4-6-16(15)27-19(20)21)28-22-11-13-7-9-14(10-8-13)18(25)26-2/h3-12,19H,1-2H3,(H,23,24)/b22-11+.
What are the key properties of methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate?
methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate has a molecular weight of 392.36 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate is sourced from PubChem (CID 24511676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).