4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one

C17H15ClFNO2 — CID 3738353

IUPAC4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one
SMILESCC(=O)C(C=NOCc1c(F)cccc1Cl)c1ccccc1
InChIInChI=1S/C17H15ClFNO2/c1-12(21)14(13-6-3-2-4-7-13)10-20-22-11-15-16(18)8-5-9-17(15)19/h2-10,14H,11H2,1H3
InChIKeyGZQKERAHSXEPFK-UHFFFAOYSA-N
MW319.76 g/mol
LogP4.35
Rot. Bonds6

About 4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one

4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one (PubChem CID 3738353) has the molecular formula C17H15ClFNO2 and a molecular weight of 319.76 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one
PubChem CID3738353
Molecular FormulaC17H15ClFNO2
Molecular Weight319.76 g/mol
Exact Mass319.08
IUPAC Name4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one
SMILESCC(=O)C(C=NOCc1c(F)cccc1Cl)c1ccccc1
InChIInChI=1S/C17H15ClFNO2/c1-12(21)14(13-6-3-2-4-7-13)10-20-22-11-15-16(18)8-5-9-17(15)19/h2-10,14H,11H2,1H3
InChIKeyGZQKERAHSXEPFK-UHFFFAOYSA-N
XLogP4.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one (CID 3738353) is 4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one is CC(=O)C(C=NOCc1c(F)cccc1Cl)c1ccccc1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one?
The InChIKey is GZQKERAHSXEPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO2/c1-12(21)14(13-6-3-2-4-7-13)10-20-22-11-15-16(18)8-5-9-17(15)19/h2-10,14H,11H2,1H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one?
4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one has a molecular weight of 319.76 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methoxyimino]-3-phenylbutan-2-one is sourced from PubChem (CID 3738353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).