ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate

C21H19Cl3FNO4 — CID 3470689

IUPACethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate
SMILESCCOC(=O)C(Cc1c(F)cccc1Cl)C(=O)CC=NOCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl3FNO4/c1-2-29-21(28)16(11-15-17(23)4-3-5-19(15)25)20(27)8-9-26-30-12-13-6-7-14(22)10-18(13)24/h3-7,9-10,16H,2,8,11-12H2,1H3
InChIKeyHPJIXUFUWGANPI-UHFFFAOYSA-N
MW474.74 g/mol
LogP5.67
Rot. Bonds10

About ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate

ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate (PubChem CID 3470689) has the molecular formula C21H19Cl3FNO4 and a molecular weight of 474.74 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate
PubChem CID3470689
Molecular FormulaC21H19Cl3FNO4
Molecular Weight474.74 g/mol
Exact Mass473.04
IUPAC Nameethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate
SMILESCCOC(=O)C(Cc1c(F)cccc1Cl)C(=O)CC=NOCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl3FNO4/c1-2-29-21(28)16(11-15-17(23)4-3-5-19(15)25)20(27)8-9-26-30-12-13-6-7-14(22)10-18(13)24/h3-7,9-10,16H,2,8,11-12H2,1H3
InChIKeyHPJIXUFUWGANPI-UHFFFAOYSA-N
XLogP5.67
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.74
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate?
The IUPAC name of ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate (CID 3470689) is ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate.
What is the SMILES notation for ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate?
The canonical SMILES for ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate is CCOC(=O)C(Cc1c(F)cccc1Cl)C(=O)CC=NOCc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate?
The InChIKey is HPJIXUFUWGANPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3FNO4/c1-2-29-21(28)16(11-15-17(23)4-3-5-19(15)25)20(27)8-9-26-30-12-13-6-7-14(22)10-18(13)24/h3-7,9-10,16H,2,8,11-12H2,1H3.
What are the key properties of ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate?
ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate has a molecular weight of 474.74 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate is sourced from PubChem (CID 3470689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).