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

C25H19BrO4 — CID 3764476

IUPAC6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
SMILESCCc1ccc(C=C2Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1
InChIInChI=1S/C25H19BrO4/c1-2-16-3-5-17(6-4-16)13-24-25(28)21-12-11-20(14-23(21)30-24)29-15-22(27)18-7-9-19(26)10-8-18/h3-14H,2,15H2,1H3
InChIKeyGYSUDTVXZRBHRQ-UHFFFAOYSA-N
MW463.33 g/mol
LogP5.89
Rot. Bonds6

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

6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 3764476) has the molecular formula C25H19BrO4 and a molecular weight of 463.33 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
PubChem CID3764476
Molecular FormulaC25H19BrO4
Molecular Weight463.33 g/mol
Exact Mass462.05
IUPAC Name6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
SMILESCCc1ccc(C=C2Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1
InChIInChI=1S/C25H19BrO4/c1-2-16-3-5-17(6-4-16)13-24-25(28)21-12-11-20(14-23(21)30-24)29-15-22(27)18-7-9-19(26)10-8-18/h3-14H,2,15H2,1H3
InChIKeyGYSUDTVXZRBHRQ-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 55.89
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

methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 19261163
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166
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
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 4684208
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 19261170
2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 4711133
(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
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
(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-ethylphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one (CID 3764476) is 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one is CCc1ccc(C=C2Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1.
What is the InChIKey of 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is GYSUDTVXZRBHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrO4/c1-2-16-3-5-17(6-4-16)13-24-25(28)21-12-11-20(14-23(21)30-24)29-15-22(27)18-7-9-19(26)10-8-18/h3-14H,2,15H2,1H3.
What are the key properties of 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one?
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 463.33 g/mol, XLogP of 5.89, 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-ethylphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 3764476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).