2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid

C23H19F2NO5 — CID 52944040

IUPAC2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1
InChIInChI=1S/C23H19F2NO5/c24-19-7-3-1-5-15(19)9-17-11-26(21(27)13-31-14-22(28)29)12-18(23(17)30)10-16-6-2-4-8-20(16)25/h1-10H,11-14H2,(H,28,29)/b17-9+,18-10+
InChIKeyNZDIHVMXUHMJBC-BEQMOXJMSA-N
MW427.40 g/mol
LogP2.94
Rot. Bonds6

About 2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid

2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid (PubChem CID 52944040) has the molecular formula C23H19F2NO5 and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid
PubChem CID52944040
Molecular FormulaC23H19F2NO5
Molecular Weight427.40 g/mol
Exact Mass427.12
IUPAC Name2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1
InChIInChI=1S/C23H19F2NO5/c24-19-7-3-1-5-15(19)9-17-11-26(21(27)13-31-14-22(28)29)12-18(23(17)30)10-16-6-2-4-8-20(16)25/h1-10H,11-14H2,(H,28,29)/b17-9+,18-10+
InChIKeyNZDIHVMXUHMJBC-BEQMOXJMSA-N
XLogP2.94
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
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 2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid (CID 52944040) is 2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1.
What is the InChIKey of 2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid?
The InChIKey is NZDIHVMXUHMJBC-BEQMOXJMSA-N. The full InChI is InChI=1S/C23H19F2NO5/c24-19-7-3-1-5-15(19)9-17-11-26(21(27)13-31-14-22(28)29)12-18(23(17)30)10-16-6-2-4-8-20(16)25/h1-10H,11-14H2,(H,28,29)/b17-9+,18-10+.
What are the key properties of 2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid?
2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid has a molecular weight of 427.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 52944040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).