(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one

C24H17BrO5 — CID 2022863

IUPAC(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
SMILESCOc1ccc(Br)cc1/C=C1\Oc2cc(OCC(=O)c3ccccc3)ccc2C1=O
InChIInChI=1S/C24H17BrO5/c1-28-21-10-7-17(25)11-16(21)12-23-24(27)19-9-8-18(13-22(19)30-23)29-14-20(26)15-5-3-2-4-6-15/h2-13H,14H2,1H3/b23-12-
InChIKeyUMALKEYLNRLVEV-FMCGGJTJSA-N
MW465.30 g/mol
LogP5.34
Rot. Bonds6

About (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one

(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one (PubChem CID 2022863) has the molecular formula C24H17BrO5 and a molecular weight of 465.30 g/mol. Its IUPAC name is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
PubChem CID2022863
Molecular FormulaC24H17BrO5
Molecular Weight465.30 g/mol
Exact Mass464.03
IUPAC Name(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
SMILESCOc1ccc(Br)cc1/C=C1\Oc2cc(OCC(=O)c3ccccc3)ccc2C1=O
InChIInChI=1S/C24H17BrO5/c1-28-21-10-7-17(25)11-16(21)12-23-24(27)19-9-8-18(13-22(19)30-23)29-14-20(26)15-5-3-2-4-6-15/h2-13H,14H2,1H3/b23-12-
InChIKeyUMALKEYLNRLVEV-FMCGGJTJSA-N
XLogP5.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.30
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 4901216
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
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2014384
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 19261157
4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile
CID 2006645
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6535206
(2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 2018656
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861249
2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 4711133

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one (CID 2022863) is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one is COc1ccc(Br)cc1/C=C1\Oc2cc(OCC(=O)c3ccccc3)ccc2C1=O.
What is the InChIKey of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The InChIKey is UMALKEYLNRLVEV-FMCGGJTJSA-N. The full InChI is InChI=1S/C24H17BrO5/c1-28-21-10-7-17(25)11-16(21)12-23-24(27)19-9-8-18(13-22(19)30-23)29-14-20(26)15-5-3-2-4-6-15/h2-13H,14H2,1H3/b23-12-.
What are the key properties of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one has a molecular weight of 465.30 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one is sourced from PubChem (CID 2022863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).