ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate

C21H20Cl2FNO4 — CID 2765816

IUPACethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate
SMILESCCOC(=O)C(Cc1ccc(F)cc1)C(=O)CC=NOCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2FNO4/c1-2-28-21(27)18(11-14-3-7-17(24)8-4-14)20(26)9-10-25-29-13-15-5-6-16(22)12-19(15)23/h3-8,10,12,18H,2,9,11,13H2,1H3
InChIKeyMDFJEMXDADDZCP-UHFFFAOYSA-N
MW440.30 g/mol
LogP5.02
Rot. Bonds10

About ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate

ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate (PubChem CID 2765816) has the molecular formula C21H20Cl2FNO4 and a molecular weight of 440.30 g/mol. Its IUPAC name is ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate
PubChem CID2765816
Molecular FormulaC21H20Cl2FNO4
Molecular Weight440.30 g/mol
Exact Mass439.08
IUPAC Nameethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate
SMILESCCOC(=O)C(Cc1ccc(F)cc1)C(=O)CC=NOCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2FNO4/c1-2-28-21(27)18(11-14-3-7-17(24)8-4-14)20(26)9-10-25-29-13-15-5-6-16(22)12-19(15)23/h3-8,10,12,18H,2,9,11,13H2,1H3
InChIKeyMDFJEMXDADDZCP-UHFFFAOYSA-N
XLogP5.02
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.30
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135006889
tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135005635
Ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate
CID 3470689
4-[(2-Chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one
CID 3738353
3-(4-fluorophenyl)-3-oxopropanal O-(2,4-dichlorobenzyl)oxime
CID 4342002
Ethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate
CID 5150028
ethyl (5Z)-2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate
CID 5835744
(3Z)-3-[(2,4-dichlorophenyl)methoxyimino]-1-(4-fluorophenyl)propan-1-one
CID 6074441
ethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate
CID 7074899
ethyl (2R)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate
CID 7074900
Ethyl 5-{[(2,4-dichlorobenzyl)oxy]imino}-2-(4-fluorobenzyl)-3-oxopentanoate
CID 9581704
Ethyl 2-(4-fluorobenzyl)-5-{[(4-methylbenzyl)oxy]imino}-3-oxopentanoate
CID 9609657

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate?
The IUPAC name of ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate (CID 2765816) is ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate.
What is the SMILES notation for ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate?
The canonical SMILES for ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate is CCOC(=O)C(Cc1ccc(F)cc1)C(=O)CC=NOCc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate?
The InChIKey is MDFJEMXDADDZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FNO4/c1-2-28-21(27)18(11-14-3-7-17(24)8-4-14)20(26)9-10-25-29-13-15-5-6-16(22)12-19(15)23/h3-8,10,12,18H,2,9,11,13H2,1H3.
What are the key properties of ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate?
ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate has a molecular weight of 440.30 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate is sourced from PubChem (CID 2765816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).