(2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one

C21H13BrO3 — CID 164510643

IUPAC(2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(Br)cc2)Oc2ccc(O)c(-c3ccccc3)c21
InChIInChI=1S/C21H13BrO3/c22-15-8-6-13(7-9-15)12-18-21(24)20-17(25-18)11-10-16(23)19(20)14-4-2-1-3-5-14/h1-12,23H/b18-12-
InChIKeyGPYIIEFOHSRDNP-PDGQHHTCSA-N
MW393.24 g/mol
LogP5.44
Rot. Bonds2

About (2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one

(2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one (PubChem CID 164510643) has the molecular formula C21H13BrO3 and a molecular weight of 393.24 g/mol. Its IUPAC name is (2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one
PubChem CID164510643
Molecular FormulaC21H13BrO3
Molecular Weight393.24 g/mol
Exact Mass392.00
IUPAC Name(2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(Br)cc2)Oc2ccc(O)c(-c3ccccc3)c21
InChIInChI=1S/C21H13BrO3/c22-15-8-6-13(7-9-15)12-18-21(24)20-17(25-18)11-10-16(23)19(20)14-4-2-1-3-5-14/h1-12,23H/b18-12-
InChIKeyGPYIIEFOHSRDNP-PDGQHHTCSA-N
XLogP5.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.24
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one (CID 164510643) is (2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one is O=C1/C(=C/c2ccc(Br)cc2)Oc2ccc(O)c(-c3ccccc3)c21.
What is the InChIKey of (2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one?
The InChIKey is GPYIIEFOHSRDNP-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H13BrO3/c22-15-8-6-13(7-9-15)12-18-21(24)20-17(25-18)11-10-16(23)19(20)14-4-2-1-3-5-14/h1-12,23H/b18-12-.
What are the key properties of (2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one?
(2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one has a molecular weight of 393.24 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-4-phenyl-1-benzofuran-3-one is sourced from PubChem (CID 164510643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).