(7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one

C22H18F2O3 — CID 10981448

IUPAC(7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CC2(C/C1=C\c1ccc(F)cc1)OCCO2
InChIInChI=1S/C22H18F2O3/c23-19-5-1-15(2-6-19)11-17-13-22(26-9-10-27-22)14-18(21(17)25)12-16-3-7-20(24)8-4-16/h1-8,11-12H,9-10,13-14H2/b17-11+,18-12+
InChIKeyDDXCLECKSSQXJP-JYFOCSDGSA-N
MW368.38 g/mol
LogP4.54
Rot. Bonds2

About (7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one

(7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 10981448) has the molecular formula C22H18F2O3 and a molecular weight of 368.38 g/mol. Its IUPAC name is (7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID10981448
Molecular FormulaC22H18F2O3
Molecular Weight368.38 g/mol
Exact Mass368.12
IUPAC Name(7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CC2(C/C1=C\c1ccc(F)cc1)OCCO2
InChIInChI=1S/C22H18F2O3/c23-19-5-1-15(2-6-19)11-17-13-22(26-9-10-27-22)14-18(21(17)25)12-16-3-7-20(24)8-4-16/h1-8,11-12H,9-10,13-14H2/b17-11+,18-12+
InChIKeyDDXCLECKSSQXJP-JYFOCSDGSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of (7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one (CID 10981448) is (7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for (7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for (7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one is O=C1/C(=C/c2ccc(F)cc2)CC2(C/C1=C\c1ccc(F)cc1)OCCO2.
What is the InChIKey of (7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is DDXCLECKSSQXJP-JYFOCSDGSA-N. The full InChI is InChI=1S/C22H18F2O3/c23-19-5-1-15(2-6-19)11-17-13-22(26-9-10-27-22)14-18(21(17)25)12-16-3-7-20(24)8-4-16/h1-8,11-12H,9-10,13-14H2/b17-11+,18-12+.
What are the key properties of (7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one?
(7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 368.38 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 10981448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).