ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate

C24H22FNO3 — CID 91930691

IUPACethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H22FNO3/c1-2-28-24(27)23(16-26-21-12-10-20(25)11-13-21)19-8-14-22(15-9-19)29-17-18-6-4-3-5-7-18/h3-16,23H,2,17H2,1H3/b26-16+
InChIKeyAGXHTMZNQSZFLY-WGOQTCKBSA-N
MW391.44 g/mol
LogP5.45
Rot. Bonds8

About ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate

ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate (PubChem CID 91930691) has the molecular formula C24H22FNO3 and a molecular weight of 391.44 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate
PubChem CID91930691
Molecular FormulaC24H22FNO3
Molecular Weight391.44 g/mol
Exact Mass391.16
IUPAC Nameethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H22FNO3/c1-2-28-24(27)23(16-26-21-12-10-20(25)11-13-21)19-8-14-22(15-9-19)29-17-18-6-4-3-5-7-18/h3-16,23H,2,17H2,1H3/b26-16+
InChIKeyAGXHTMZNQSZFLY-WGOQTCKBSA-N
XLogP5.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-chlorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate
CID 91930690
ethyl 3-(4-bromophenyl)imino-2-phenylpropanoate
CID 86716060
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171250179
ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate
CID 75092145
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate
CID 67374003
diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate
CID 174424237
ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 69110170
ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
CID 69354009
3-(4-ethoxyphenyl)imino-2-(3-methyl-1,2-oxazol-5-yl)-1-phenylpropan-1-one
CID 90940702
propyl 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoate
CID 4504442

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate (CID 91930691) is ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate is CCOC(=O)C(/C=N/c1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is AGXHTMZNQSZFLY-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H22FNO3/c1-2-28-24(27)23(16-26-21-12-10-20(25)11-13-21)19-8-14-22(15-9-19)29-17-18-6-4-3-5-7-18/h3-16,23H,2,17H2,1H3/b26-16+.
What are the key properties of ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate?
ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 391.44 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 91930691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).