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

C22H24FNO4 — CID 5150028

IUPACethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate
SMILESCCOC(=O)C(Cc1ccc(F)cc1)C(=O)CC=NOCc1ccc(C)cc1
InChIInChI=1S/C22H24FNO4/c1-3-27-22(26)20(14-17-8-10-19(23)11-9-17)21(25)12-13-24-28-15-18-6-4-16(2)5-7-18/h4-11,13,20H,3,12,14-15H2,1-2H3
InChIKeyUKUSFYIOXFHOEV-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.02
Rot. Bonds10

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

ethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate (PubChem CID 5150028) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate
PubChem CID5150028
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Nameethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate
SMILESCCOC(=O)C(Cc1ccc(F)cc1)C(=O)CC=NOCc1ccc(C)cc1
InChIInChI=1S/C22H24FNO4/c1-3-27-22(26)20(14-17-8-10-19(23)11-9-17)21(25)12-13-24-28-15-18-6-4-16(2)5-7-18/h4-11,13,20H,3,12,14-15H2,1-2H3
InChIKeyUKUSFYIOXFHOEV-UHFFFAOYSA-N
XLogP4.02
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate (CID 5150028) is ethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate is CCOC(=O)C(Cc1ccc(F)cc1)C(=O)CC=NOCc1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate?
The InChIKey is UKUSFYIOXFHOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-3-27-22(26)20(14-17-8-10-19(23)11-9-17)21(25)12-13-24-28-15-18-6-4-16(2)5-7-18/h4-11,13,20H,3,12,14-15H2,1-2H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate?
ethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate has a molecular weight of 385.44 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxyimino]-3-oxopentanoate is sourced from PubChem (CID 5150028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).