(4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one

C20H16F2O4 — CID 132938405

IUPAC(4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one
SMILESCOC1(C)O/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)O1
InChIInChI=1S/C20H16F2O4/c1-20(24-2)25-17(11-13-3-7-15(21)8-4-13)19(23)18(26-20)12-14-5-9-16(22)10-6-14/h3-12H,1-2H3/b17-11-,18-12-
InChIKeySFLTYJBYXIJMDM-WHYMJUELSA-N
MW358.34 g/mol
LogP4.28
Rot. Bonds3

About (4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one

(4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one (PubChem CID 132938405) has the molecular formula C20H16F2O4 and a molecular weight of 358.34 g/mol. Its IUPAC name is (4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one
PubChem CID132938405
Molecular FormulaC20H16F2O4
Molecular Weight358.34 g/mol
Exact Mass358.10
IUPAC Name(4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one
SMILESCOC1(C)O/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)O1
InChIInChI=1S/C20H16F2O4/c1-20(24-2)25-17(11-13-3-7-15(21)8-4-13)19(23)18(26-20)12-14-5-9-16(22)10-6-14/h3-12H,1-2H3/b17-11-,18-12-
InChIKeySFLTYJBYXIJMDM-WHYMJUELSA-N
XLogP4.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 54.28
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 (4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one?
The IUPAC name of (4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one (CID 132938405) is (4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one.
What is the SMILES notation for (4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one?
The canonical SMILES for (4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one is COC1(C)O/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)O1.
What is the InChIKey of (4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one?
The InChIKey is SFLTYJBYXIJMDM-WHYMJUELSA-N. The full InChI is InChI=1S/C20H16F2O4/c1-20(24-2)25-17(11-13-3-7-15(21)8-4-13)19(23)18(26-20)12-14-5-9-16(22)10-6-14/h3-12H,1-2H3/b17-11-,18-12-.
What are the key properties of (4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one?
(4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one has a molecular weight of 358.34 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one is sourced from PubChem (CID 132938405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).