(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one

C18H11BrO3 — CID 6448505

IUPAC(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one
SMILESO=C1C=C(c2ccccc2)O/C1=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H11BrO3/c19-14-8-6-12(7-9-14)15(20)10-18-16(21)11-17(22-18)13-4-2-1-3-5-13/h1-11H/b18-10+
InChIKeyUESQFCBFRBBRQN-VCHYOVAHSA-N
MW355.19 g/mol
LogP4.16
Rot. Bonds3

About (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one

(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one (PubChem CID 6448505) has the molecular formula C18H11BrO3 and a molecular weight of 355.19 g/mol. Its IUPAC name is (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one.

Molecular Properties

Compound Name(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one
PubChem CID6448505
Molecular FormulaC18H11BrO3
Molecular Weight355.19 g/mol
Exact Mass353.99
IUPAC Name(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one
SMILESO=C1C=C(c2ccccc2)O/C1=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H11BrO3/c19-14-8-6-12(7-9-14)15(20)10-18-16(21)11-17(22-18)13-4-2-1-3-5-13/h1-11H/b18-10+
InChIKeyUESQFCBFRBBRQN-VCHYOVAHSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 54.16
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-phenylfuran-3-one?
The IUPAC name of (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one (CID 6448505) is (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one.
What is the SMILES notation for (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one?
The canonical SMILES for (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one is O=C1C=C(c2ccccc2)O/C1=C/C(=O)c1ccc(Br)cc1.
What is the InChIKey of (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one?
The InChIKey is UESQFCBFRBBRQN-VCHYOVAHSA-N. The full InChI is InChI=1S/C18H11BrO3/c19-14-8-6-12(7-9-14)15(20)10-18-16(21)11-17(22-18)13-4-2-1-3-5-13/h1-11H/b18-10+.
What are the key properties of (2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one?
(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]-5-phenylfuran-3-one has a molecular weight of 355.19 g/mol, XLogP of 4.16, 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-phenylfuran-3-one is sourced from PubChem (CID 6448505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).