methyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate

C24H21F2NO4 — CID 118731940

IUPACmethyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1
InChIInChI=1S/C24H21F2NO4/c1-31-23(29)11-10-22(28)27-14-18(12-16-6-2-4-8-20(16)25)24(30)19(15-27)13-17-7-3-5-9-21(17)26/h2-9,12-13H,10-11,14-15H2,1H3/b18-12+,19-13+
InChIKeyKRWIZTMSUPFZLA-KLCVKJMQSA-N
MW425.43 g/mol
LogP3.80
Rot. Bonds5

About methyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate

methyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate (PubChem CID 118731940) has the molecular formula C24H21F2NO4 and a molecular weight of 425.43 g/mol. Its IUPAC name is methyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate
PubChem CID118731940
Molecular FormulaC24H21F2NO4
Molecular Weight425.43 g/mol
Exact Mass425.14
IUPAC Namemethyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1
InChIInChI=1S/C24H21F2NO4/c1-31-23(29)11-10-22(28)27-14-18(12-16-6-2-4-8-20(16)25)24(30)19(15-27)13-17-7-3-5-9-21(17)26/h2-9,12-13H,10-11,14-15H2,1H3/b18-12+,19-13+
InChIKeyKRWIZTMSUPFZLA-KLCVKJMQSA-N
XLogP3.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate (CID 118731940) is methyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1.
What is the InChIKey of methyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate?
The InChIKey is KRWIZTMSUPFZLA-KLCVKJMQSA-N. The full InChI is InChI=1S/C24H21F2NO4/c1-31-23(29)11-10-22(28)27-14-18(12-16-6-2-4-8-20(16)25)24(30)19(15-27)13-17-7-3-5-9-21(17)26/h2-9,12-13H,10-11,14-15H2,1H3/b18-12+,19-13+.
What are the key properties of methyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate?
methyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate has a molecular weight of 425.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 118731940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).