(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one

C20H15BrO3 — CID 5468713

IUPAC(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one
SMILESCc1ccc(C2=CC(=O)/C(=C\C(=O)c3ccc(Br)cc3)O2)c(C)c1
InChIInChI=1S/C20H15BrO3/c1-12-3-8-16(13(2)9-12)19-11-18(23)20(24-19)10-17(22)14-4-6-15(21)7-5-14/h3-11H,1-2H3/b20-10+
InChIKeyUFMBMHFRHBOKNN-KEBDBYFISA-N
MW383.24 g/mol
LogP4.77
Rot. Bonds3

About (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one

(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one (PubChem CID 5468713) has the molecular formula C20H15BrO3 and a molecular weight of 383.24 g/mol. Its IUPAC name is (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one.

Molecular Properties

Compound Name(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one
PubChem CID5468713
Molecular FormulaC20H15BrO3
Molecular Weight383.24 g/mol
Exact Mass382.02
IUPAC Name(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one
SMILESCc1ccc(C2=CC(=O)/C(=C\C(=O)c3ccc(Br)cc3)O2)c(C)c1
InChIInChI=1S/C20H15BrO3/c1-12-3-8-16(13(2)9-12)19-11-18(23)20(24-19)10-17(22)14-4-6-15(21)7-5-14/h3-11H,1-2H3/b20-10+
InChIKeyUFMBMHFRHBOKNN-KEBDBYFISA-N
XLogP4.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one?
The IUPAC name of (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one (CID 5468713) is (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one.
What is the SMILES notation for (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one?
The canonical SMILES for (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one is Cc1ccc(C2=CC(=O)/C(=C\C(=O)c3ccc(Br)cc3)O2)c(C)c1.
What is the InChIKey of (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one?
The InChIKey is UFMBMHFRHBOKNN-KEBDBYFISA-N. The full InChI is InChI=1S/C20H15BrO3/c1-12-3-8-16(13(2)9-12)19-11-18(23)20(24-19)10-17(22)14-4-6-15(21)7-5-14/h3-11H,1-2H3/b20-10+.
What are the key properties of (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one?
(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one has a molecular weight of 383.24 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-(2,4-dimethylphenyl)furan-3-one is sourced from PubChem (CID 5468713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).