methyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate

C17H15BrFNO3 — CID 154874276

IUPACmethyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(Br)cc1CO/N=C(\C)c1ccccc1F
InChIInChI=1S/C17H15BrFNO3/c1-11(14-5-3-4-6-16(14)19)20-23-10-12-9-13(18)7-8-15(12)17(21)22-2/h3-9H,10H2,1-2H3/b20-11+
InChIKeyOQOFRNFDBIAESA-RGVLZGJSSA-N
MW380.21 g/mol
LogP4.32
Rot. Bonds5

About methyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate

methyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate (PubChem CID 154874276) has the molecular formula C17H15BrFNO3 and a molecular weight of 380.21 g/mol. Its IUPAC name is methyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate
PubChem CID154874276
Molecular FormulaC17H15BrFNO3
Molecular Weight380.21 g/mol
Exact Mass379.02
IUPAC Namemethyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(Br)cc1CO/N=C(\C)c1ccccc1F
InChIInChI=1S/C17H15BrFNO3/c1-11(14-5-3-4-6-16(14)19)20-23-10-12-9-13(18)7-8-15(12)17(21)22-2/h3-9H,10H2,1-2H3/b20-11+
InChIKeyOQOFRNFDBIAESA-RGVLZGJSSA-N
XLogP4.32
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 54.32
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

(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate
CID 4626545
1-(4-methylphenyl)ethanone O-(4-bromobenzoyl)oxime
CID 5396247
methyl 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate
CID 59934439
Methyl 2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzoate
CID 72599797
ethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate
CID 123157865
methyl 4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 140215350
Ethyl 5-bromo-2-(4-fluorobenzoyl)benzoate
CID 141261608
methyl 4-[5-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 156497745
methyl (E)-2-[2-[[(E)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate
CID 157024076
Methyl 5-bromo-4-fluoro-2-(methoxymethyl)benzoate
CID 163395262
methyl (Z)-2-[2-[[(E)-1-(5-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
CID 166811895
methyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
CID 166811900

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate?
The IUPAC name of methyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate (CID 154874276) is methyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate?
The canonical SMILES for methyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate is COC(=O)c1ccc(Br)cc1CO/N=C(\C)c1ccccc1F.
What is the InChIKey of methyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate?
The InChIKey is OQOFRNFDBIAESA-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H15BrFNO3/c1-11(14-5-3-4-6-16(14)19)20-23-10-12-9-13(18)7-8-15(12)17(21)22-2/h3-9H,10H2,1-2H3/b20-11+.
What are the key properties of methyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate?
methyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate has a molecular weight of 380.21 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 154874276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).