(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one

C24H17BrO5 — CID 19261166

IUPAC(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1
InChIInChI=1S/C24H17BrO5/c1-28-18-8-2-15(3-9-18)12-23-24(27)20-11-10-19(13-22(20)30-23)29-14-21(26)16-4-6-17(25)7-5-16/h2-13H,14H2,1H3/b23-12-
InChIKeyXPWYHLPDNLVZRV-FMCGGJTJSA-N
MW465.30 g/mol
LogP5.34
Rot. Bonds6

About (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one

(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 19261166) has the molecular formula C24H17BrO5 and a molecular weight of 465.30 g/mol. Its IUPAC name is (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID19261166
Molecular FormulaC24H17BrO5
Molecular Weight465.30 g/mol
Exact Mass464.03
IUPAC Name(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1
InChIInChI=1S/C24H17BrO5/c1-28-18-8-2-15(3-9-18)12-23-24(27)20-11-10-19(13-22(20)30-23)29-14-21(26)16-4-6-17(25)7-5-16/h2-13H,14H2,1H3/b23-12-
InChIKeyXPWYHLPDNLVZRV-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

methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 19261163
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3764476
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266200
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 19261170
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
CID 5266294
(2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 2018656
(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 6220443
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2014384
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 5266143
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(3,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3785166
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 19261157

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one (CID 19261166) is (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one is COc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1.
What is the InChIKey of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is XPWYHLPDNLVZRV-FMCGGJTJSA-N. The full InChI is InChI=1S/C24H17BrO5/c1-28-18-8-2-15(3-9-18)12-23-24(27)20-11-10-19(13-22(20)30-23)29-14-21(26)16-4-6-17(25)7-5-16/h2-13H,14H2,1H3/b23-12-.
What are the key properties of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one?
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-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)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 19261166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).