(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one

C17H10Cl2O2 — CID 2277306

IUPAC(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one
SMILESO=C1OC(c2ccccc2)=C/C1=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C17H10Cl2O2/c18-14-7-4-8-15(19)13(14)9-12-10-16(21-17(12)20)11-5-2-1-3-6-11/h1-10H/b12-9+
InChIKeyOQPDGQFYGCQKQL-FMIVXFBMSA-N
MW317.17 g/mol
LogP4.97
Rot. Bonds2

About (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one

(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one (PubChem CID 2277306) has the molecular formula C17H10Cl2O2 and a molecular weight of 317.17 g/mol. Its IUPAC name is (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one
PubChem CID2277306
Molecular FormulaC17H10Cl2O2
Molecular Weight317.17 g/mol
Exact Mass316.01
IUPAC Name(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one
SMILESO=C1OC(c2ccccc2)=C/C1=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C17H10Cl2O2/c18-14-7-4-8-15(19)13(14)9-12-10-16(21-17(12)20)11-5-2-1-3-6-11/h1-10H/b12-9+
InChIKeyOQPDGQFYGCQKQL-FMIVXFBMSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', '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)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one?
The IUPAC name of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one (CID 2277306) is (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one.
What is the SMILES notation for (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one?
The canonical SMILES for (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one is O=C1OC(c2ccccc2)=C/C1=C\c1c(Cl)cccc1Cl.
What is the InChIKey of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one?
The InChIKey is OQPDGQFYGCQKQL-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H10Cl2O2/c18-14-7-4-8-15(19)13(14)9-12-10-16(21-17(12)20)11-5-2-1-3-6-11/h1-10H/b12-9+.
What are the key properties of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one?
(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one has a molecular weight of 317.17 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-phenylfuran-2-one is sourced from PubChem (CID 2277306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).