1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one

C17H15ClFNO2 — CID 59826906

IUPAC1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(Cl)cc1/C(C)=N/Oc1ccc(F)cc1
InChIInChI=1S/C17H15ClFNO2/c1-11(21)9-13-3-4-14(18)10-17(13)12(2)20-22-16-7-5-15(19)6-8-16/h3-8,10H,9H2,1-2H3/b20-12+
InChIKeyDRDIKSCPEUAHAE-UDWIEESQSA-N
MW319.76 g/mol
LogP4.41
Rot. Bonds5

About 1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one

1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one (PubChem CID 59826906) has the molecular formula C17H15ClFNO2 and a molecular weight of 319.76 g/mol. Its IUPAC name is 1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one
PubChem CID59826906
Molecular FormulaC17H15ClFNO2
Molecular Weight319.76 g/mol
Exact Mass319.08
IUPAC Name1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(Cl)cc1/C(C)=N/Oc1ccc(F)cc1
InChIInChI=1S/C17H15ClFNO2/c1-11(21)9-13-3-4-14(18)10-17(13)12(2)20-22-16-7-5-15(19)6-8-16/h3-8,10H,9H2,1-2H3/b20-12+
InChIKeyDRDIKSCPEUAHAE-UDWIEESQSA-N
XLogP4.41
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 ≤ 54.41
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 1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one?
The IUPAC name of 1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one (CID 59826906) is 1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one is CC(=O)Cc1ccc(Cl)cc1/C(C)=N/Oc1ccc(F)cc1.
What is the InChIKey of 1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one?
The InChIKey is DRDIKSCPEUAHAE-UDWIEESQSA-N. The full InChI is InChI=1S/C17H15ClFNO2/c1-11(21)9-13-3-4-14(18)10-17(13)12(2)20-22-16-7-5-15(19)6-8-16/h3-8,10H,9H2,1-2H3/b20-12+.
What are the key properties of 1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one?
1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one has a molecular weight of 319.76 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]propan-2-one is sourced from PubChem (CID 59826906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).