(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one

C19H12Cl4O2 — CID 6479338

IUPAC(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one
SMILESO=C1/C(=C/c2ccc(Cl)c(Cl)c2)COC/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H12Cl4O2/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8H,9-10H2/b13-5+,14-6+
InChIKeyFTEZVWGWUVMYOA-ACFHMISVSA-N
MW414.12 g/mol
LogP6.37
Rot. Bonds2

About (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one

(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one (PubChem CID 6479338) has the molecular formula C19H12Cl4O2 and a molecular weight of 414.12 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one
PubChem CID6479338
Molecular FormulaC19H12Cl4O2
Molecular Weight414.12 g/mol
Exact Mass411.96
IUPAC Name(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one
SMILESO=C1/C(=C/c2ccc(Cl)c(Cl)c2)COC/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H12Cl4O2/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8H,9-10H2/b13-5+,14-6+
InChIKeyFTEZVWGWUVMYOA-ACFHMISVSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.12
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one (CID 6479338) is (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one is O=C1/C(=C/c2ccc(Cl)c(Cl)c2)COC/C1=C\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one?
The InChIKey is FTEZVWGWUVMYOA-ACFHMISVSA-N. The full InChI is InChI=1S/C19H12Cl4O2/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8H,9-10H2/b13-5+,14-6+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one?
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one has a molecular weight of 414.12 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one is sourced from PubChem (CID 6479338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).