6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one

C26H21BrO4 — CID 5266294

IUPAC6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
SMILESCC(C)c1ccc(C=C2Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1
InChIInChI=1S/C26H21BrO4/c1-16(2)18-5-3-17(4-6-18)13-25-26(29)22-12-11-21(14-24(22)31-25)30-15-23(28)19-7-9-20(27)10-8-19/h3-14,16H,15H2,1-2H3
InChIKeyONIJMELYYICFPL-UHFFFAOYSA-N
MW477.35 g/mol
LogP6.45
Rot. Bonds6

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

6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 5266294) has the molecular formula C26H21BrO4 and a molecular weight of 477.35 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
PubChem CID5266294
Molecular FormulaC26H21BrO4
Molecular Weight477.35 g/mol
Exact Mass476.06
IUPAC Name6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
SMILESCC(C)c1ccc(C=C2Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1
InChIInChI=1S/C26H21BrO4/c1-16(2)18-5-3-17(4-6-18)13-25-26(29)22-12-11-21(14-24(22)31-25)30-15-23(28)19-7-9-20(27)10-8-19/h3-14,16H,15H2,1-2H3
InChIKeyONIJMELYYICFPL-UHFFFAOYSA-N
XLogP6.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
CID 5266210
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3764476
methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 19261163
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
methyl 2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3345321
(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-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-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 5266131
(2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 2018656

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one (CID 5266294) is 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one is CC(C)c1ccc(C=C2Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1.
What is the InChIKey of 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is ONIJMELYYICFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrO4/c1-16(2)18-5-3-17(4-6-18)13-25-26(29)22-12-11-21(14-24(22)31-25)30-15-23(28)19-7-9-20(27)10-8-19/h3-14,16H,15H2,1-2H3.
What are the key properties of 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one?
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 477.35 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 5266294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).