3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one

C19H14Cl2O2 — CID 3114220

IUPAC3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one
SMILESCc1ccc(C)c(C2=CC(=Cc3c(Cl)cccc3Cl)C(=O)O2)c1
InChIInChI=1S/C19H14Cl2O2/c1-11-6-7-12(2)14(8-11)18-10-13(19(22)23-18)9-15-16(20)4-3-5-17(15)21/h3-10H,1-2H3
InChIKeyHKLPEXJCMNSEAX-UHFFFAOYSA-N
MW345.23 g/mol
LogP5.59
Rot. Bonds2

About 3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one

3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one (PubChem CID 3114220) has the molecular formula C19H14Cl2O2 and a molecular weight of 345.23 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one
PubChem CID3114220
Molecular FormulaC19H14Cl2O2
Molecular Weight345.23 g/mol
Exact Mass344.04
IUPAC Name3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one
SMILESCc1ccc(C)c(C2=CC(=Cc3c(Cl)cccc3Cl)C(=O)O2)c1
InChIInChI=1S/C19H14Cl2O2/c1-11-6-7-12(2)14(8-11)18-10-13(19(22)23-18)9-15-16(20)4-3-5-17(15)21/h3-10H,1-2H3
InChIKeyHKLPEXJCMNSEAX-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.23
LogP ≤ 55.59
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 3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one (CID 3114220) is 3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one is Cc1ccc(C)c(C2=CC(=Cc3c(Cl)cccc3Cl)C(=O)O2)c1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one?
The InChIKey is HKLPEXJCMNSEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2O2/c1-11-6-7-12(2)14(8-11)18-10-13(19(22)23-18)9-15-16(20)4-3-5-17(15)21/h3-10H,1-2H3.
What are the key properties of 3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one?
3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one has a molecular weight of 345.23 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one is sourced from PubChem (CID 3114220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).