1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate

C24H27F2NO3 — CID 171623375

IUPAC1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate
SMILESC/C(=C\N=C(/C)C(=O)c1ccc(F)cc1)c1ccc(F)cc1.CCCCC(=O)OC
InChIInChI=1S/C18H15F2NO.C6H12O2/c1-12(14-3-7-16(19)8-4-14)11-21-13(2)18(22)15-5-9-17(20)10-6-15;1-3-4-5-6(7)8-2/h3-11H,1-2H3;3-5H2,1-2H3/b12-11+,21-13+;
InChIKeyWRYSEGMATIXCBA-FJXUKPBJSA-N
MW415.48 g/mol
LogP6.02
Rot. Bonds7

About 1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate

1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate (PubChem CID 171623375) has the molecular formula C24H27F2NO3 and a molecular weight of 415.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate
PubChem CID171623375
Molecular FormulaC24H27F2NO3
Molecular Weight415.48 g/mol
Exact Mass415.20
IUPAC Name1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate
SMILESC/C(=C\N=C(/C)C(=O)c1ccc(F)cc1)c1ccc(F)cc1.CCCCC(=O)OC
InChIInChI=1S/C18H15F2NO.C6H12O2/c1-12(14-3-7-16(19)8-4-14)11-21-13(2)18(22)15-5-9-17(20)10-6-15;1-3-4-5-6(7)8-2/h3-11H,1-2H3;3-5H2,1-2H3/b12-11+,21-13+;
InChIKeyWRYSEGMATIXCBA-FJXUKPBJSA-N
XLogP6.02
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.48
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate?
The IUPAC name of 1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate (CID 171623375) is 1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate is C/C(=C\N=C(/C)C(=O)c1ccc(F)cc1)c1ccc(F)cc1.CCCCC(=O)OC.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate?
The InChIKey is WRYSEGMATIXCBA-FJXUKPBJSA-N. The full InChI is InChI=1S/C18H15F2NO.C6H12O2/c1-12(14-3-7-16(19)8-4-14)11-21-13(2)18(22)15-5-9-17(20)10-6-15;1-3-4-5-6(7)8-2/h3-11H,1-2H3;3-5H2,1-2H3/b12-11+,21-13+;.
What are the key properties of 1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate?
1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate has a molecular weight of 415.48 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate is sourced from PubChem (CID 171623375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).