(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one

C15H9BrO3 — CID 941626

IUPAC(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc(Br)c2)Oc2cc(O)ccc21
InChIInChI=1S/C15H9BrO3/c16-10-3-1-2-9(6-10)7-14-15(18)12-5-4-11(17)8-13(12)19-14/h1-8,17H/b14-7-
InChIKeyICCRISAAVHEYBU-AUWJEWJLSA-N
MW317.14 g/mol
LogP3.77
Rot. Bonds1

About (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one

(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one (PubChem CID 941626) has the molecular formula C15H9BrO3 and a molecular weight of 317.14 g/mol. Its IUPAC name is (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
PubChem CID941626
Molecular FormulaC15H9BrO3
Molecular Weight317.14 g/mol
Exact Mass315.97
IUPAC Name(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc(Br)c2)Oc2cc(O)ccc21
InChIInChI=1S/C15H9BrO3/c16-10-3-1-2-9(6-10)7-14-15(18)12-5-4-11(17)8-13(12)19-14/h1-8,17H/b14-7-
InChIKeyICCRISAAVHEYBU-AUWJEWJLSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 53.77
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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Related Compounds

2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 171131608
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 2028344
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 47241499
(2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 163286903
2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861283
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2015031
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3430286
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2018603
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 3689060
(2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-1-benzofuran-3-one
CID 50905816
(2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 177377469
2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide
CID 27452889

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one (CID 941626) is (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one is O=C1/C(=C/c2cccc(Br)c2)Oc2cc(O)ccc21.
What is the InChIKey of (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is ICCRISAAVHEYBU-AUWJEWJLSA-N. The full InChI is InChI=1S/C15H9BrO3/c16-10-3-1-2-9(6-10)7-14-15(18)12-5-4-11(17)8-13(12)19-14/h1-8,17H/b14-7-.
What are the key properties of (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 317.14 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 941626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).