methyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate

C23H19F2NO3 — CID 20649181

IUPACmethyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CO/N=C/c2cc(F)cc(F)c2)cc1-c1ccccc1C
InChIInChI=1S/C23H19F2NO3/c1-15-5-3-4-6-20(15)22-11-16(7-8-21(22)23(27)28-2)14-29-26-13-17-9-18(24)12-19(25)10-17/h3-13H,14H2,1-2H3/b26-13+
InChIKeyCKUJRUSLJPNYEU-LGJNPRDNSA-N
MW395.41 g/mol
LogP5.28
Rot. Bonds6

About methyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate

methyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate (PubChem CID 20649181) has the molecular formula C23H19F2NO3 and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate
PubChem CID20649181
Molecular FormulaC23H19F2NO3
Molecular Weight395.41 g/mol
Exact Mass395.13
IUPAC Namemethyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CO/N=C/c2cc(F)cc(F)c2)cc1-c1ccccc1C
InChIInChI=1S/C23H19F2NO3/c1-15-5-3-4-6-20(15)22-11-16(7-8-21(22)23(27)28-2)14-29-26-13-17-9-18(24)12-19(25)10-17/h3-13H,14H2,1-2H3/b26-13+
InChIKeyCKUJRUSLJPNYEU-LGJNPRDNSA-N
XLogP5.28
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 55.28
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

[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 9580647
[1-[4-(2-Fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 2741171
methyl 2,6-bis[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzoate
CID 53253509
Ethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate
CID 134982723
[(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate
CID 138968001
[(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
CID 138968080
[(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
CID 138968081
Methyl 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-3-methylphenyl]benzoate
CID 25138489
2-(trifluoromethyl)benzaldehyde O-(4-tert-butylbenzoyl)oxime
CID 6874158
ethyl 3-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-fluorophenyl)phenyl]benzoate
CID 101874964
[Bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate
CID 134096407
Methyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 12789644

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate (CID 20649181) is methyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(CO/N=C/c2cc(F)cc(F)c2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate?
The InChIKey is CKUJRUSLJPNYEU-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19F2NO3/c1-15-5-3-4-6-20(15)22-11-16(7-8-21(22)23(27)28-2)14-29-26-13-17-9-18(24)12-19(25)10-17/h3-13H,14H2,1-2H3/b26-13+.
What are the key properties of methyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate has a molecular weight of 395.41 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 20649181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).