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

C22H15BrO3 — CID 2018517

IUPAC(2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccccc2Br)Oc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C22H15BrO3/c23-19-9-5-4-8-16(19)12-21-22(24)18-11-10-17(13-20(18)26-21)25-14-15-6-2-1-3-7-15/h1-13H,14H2/b21-12-
InChIKeyWFFCUBTWANZISB-MTJSOVHGSA-N
MW407.26 g/mol
LogP5.64
Rot. Bonds4

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

(2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one (PubChem CID 2018517) has the molecular formula C22H15BrO3 and a molecular weight of 407.26 g/mol. Its IUPAC name is (2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
PubChem CID2018517
Molecular FormulaC22H15BrO3
Molecular Weight407.26 g/mol
Exact Mass406.02
IUPAC Name(2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccccc2Br)Oc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C22H15BrO3/c23-19-9-5-4-8-16(19)12-21-22(24)18-11-10-17(13-20(18)26-21)25-14-15-6-2-1-3-7-15/h1-13H,14H2/b21-12-
InChIKeyWFFCUBTWANZISB-MTJSOVHGSA-N
XLogP5.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.26
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 4551292
2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 3906270
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2006119
6-phenylmethoxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3974809
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(2-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261037
benzyl 2-[[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265431
2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266068
(2Z)-6-[(3,4-dichlorophenyl)methoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2019431
(2Z)-6-[(4-fluorophenyl)methoxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 6520363
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 35494062

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one (CID 2018517) is (2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one is O=C1/C(=C/c2ccccc2Br)Oc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of (2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one?
The InChIKey is WFFCUBTWANZISB-MTJSOVHGSA-N. The full InChI is InChI=1S/C22H15BrO3/c23-19-9-5-4-8-16(19)12-21-22(24)18-11-10-17(13-20(18)26-21)25-14-15-6-2-1-3-7-15/h1-13H,14H2/b21-12-.
What are the key properties of (2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one?
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one has a molecular weight of 407.26 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one is sourced from PubChem (CID 2018517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).