ethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate

C17H15ClFNO2 — CID 91521613

IUPACethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate
SMILESCCOC(=O)C/C(=N\c1cccc(Cl)c1F)c1ccccc1
InChIInChI=1S/C17H15ClFNO2/c1-2-22-16(21)11-15(12-7-4-3-5-8-12)20-14-10-6-9-13(18)17(14)19/h3-10H,2,11H2,1H3/b20-15+
InChIKeyXMJJMHCNVQYPPK-HMMYKYKNSA-N
MW319.76 g/mol
LogP4.55
Rot. Bonds5

About ethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate

ethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate (PubChem CID 91521613) has the molecular formula C17H15ClFNO2 and a molecular weight of 319.76 g/mol. Its IUPAC name is ethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate
PubChem CID91521613
Molecular FormulaC17H15ClFNO2
Molecular Weight319.76 g/mol
Exact Mass319.08
IUPAC Nameethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate
SMILESCCOC(=O)C/C(=N\c1cccc(Cl)c1F)c1ccccc1
InChIInChI=1S/C17H15ClFNO2/c1-2-22-16(21)11-15(12-7-4-3-5-8-12)20-14-10-6-9-13(18)17(14)19/h3-10H,2,11H2,1H3/b20-15+
InChIKeyXMJJMHCNVQYPPK-HMMYKYKNSA-N
XLogP4.55
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4-chlorophenyl)-3-(2,4-difluorophenyl)iminopropanoate
CID 90738818
Ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenyl)iminopropanoate
CID 91387781
Ethyl 2,2-difluoro-3-phenyl-3-phenyliminopropanoate
CID 177849746
Propyl 2-(2-fluorophenyl)imino-2-phenylacetate
CID 20342411
Ethyl 2-(2-fluorophenyl)imino-2-phenylacetate
CID 54243496
4-(3-Chlorophenyl)imino-1,1,1-trifluoro-4-phenylbutan-2-one
CID 91095163
3-(4-Chloro-3-fluorophenyl)-4-(7-chloro-3-methyl-3,4-dihydroquinolin-2-yl)butanoic acid
CID 91173715
Ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate
CID 91455639
diethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate
CID 91608197
Ethyl 2-(4-fluorophenyl)imino-2-phenylacetate
CID 92011146
methyl 2-(4-chlorophenyl)-4-fluoro-3H-quinoline-4-carboxylate
CID 141742388
(4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid
CID 178148363

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate?
The IUPAC name of ethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate (CID 91521613) is ethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate?
The canonical SMILES for ethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate is CCOC(=O)C/C(=N\c1cccc(Cl)c1F)c1ccccc1.
What is the InChIKey of ethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate?
The InChIKey is XMJJMHCNVQYPPK-HMMYKYKNSA-N. The full InChI is InChI=1S/C17H15ClFNO2/c1-2-22-16(21)11-15(12-7-4-3-5-8-12)20-14-10-6-9-13(18)17(14)19/h3-10H,2,11H2,1H3/b20-15+.
What are the key properties of ethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate?
ethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate has a molecular weight of 319.76 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate is sourced from PubChem (CID 91521613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).