[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate

C17H11BrO4 — CID 3916059

IUPAC[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)OC(=Cc1ccc(Br)cc1)C2=O
InChIInChI=1S/C17H11BrO4/c1-10(19)21-13-6-7-14-15(9-13)22-16(17(14)20)8-11-2-4-12(18)5-3-11/h2-9H,1H3
InChIKeySGHDEGAUPKRNML-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.99
Rot. Bonds2

About [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate

[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate (PubChem CID 3916059) has the molecular formula C17H11BrO4 and a molecular weight of 359.18 g/mol. Its IUPAC name is [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
PubChem CID3916059
Molecular FormulaC17H11BrO4
Molecular Weight359.18 g/mol
Exact Mass357.98
IUPAC Name[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)OC(=Cc1ccc(Br)cc1)C2=O
InChIInChI=1S/C17H11BrO4/c1-10(19)21-13-6-7-14-15(9-13)22-16(17(14)20)8-11-2-4-12(18)5-3-11/h2-9H,1H3
InChIKeySGHDEGAUPKRNML-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 3993261
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 2028344
methyl 4-[(Z)-(6-acetyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
CID 2017750
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
[(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 2031575
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 4684208
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 2022079
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 4239440
2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 3904736
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate?
The IUPAC name of [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate (CID 3916059) is [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate.
What is the SMILES notation for [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate?
The canonical SMILES for [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate is CC(=O)Oc1ccc2c(c1)OC(=Cc1ccc(Br)cc1)C2=O.
What is the InChIKey of [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate?
The InChIKey is SGHDEGAUPKRNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO4/c1-10(19)21-13-6-7-14-15(9-13)22-16(17(14)20)8-11-2-4-12(18)5-3-11/h2-9H,1H3.
What are the key properties of [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate?
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate has a molecular weight of 359.18 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate is sourced from PubChem (CID 3916059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).