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

C17H11BrO4 — CID 2028344

IUPAC[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O
InChIInChI=1S/C17H11BrO4/c1-10(19)21-13-5-6-14-15(9-13)22-16(17(14)20)8-11-3-2-4-12(18)7-11/h2-9H,1H3/b16-8-
InChIKeyQLSPFUOBXVELLN-PXNMLYILSA-N
MW359.18 g/mol
LogP3.99
Rot. Bonds2

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

[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate (PubChem CID 2028344) has the molecular formula C17H11BrO4 and a molecular weight of 359.18 g/mol. Its IUPAC name is [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
PubChem CID2028344
Molecular FormulaC17H11BrO4
Molecular Weight359.18 g/mol
Exact Mass357.98
IUPAC Name[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O
InChIInChI=1S/C17H11BrO4/c1-10(19)21-13-5-6-14-15(9-13)22-16(17(14)20)8-11-3-2-4-12(18)7-11/h2-9H,1H3/b16-8-
InChIKeyQLSPFUOBXVELLN-PXNMLYILSA-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] acetate
CID 3916059
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2015031
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3430286
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2018603
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 941626
(2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 2018656
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861283
methyl 4-[(Z)-(6-acetyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
CID 2017750
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 5263943
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 3993261
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 2027965

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate?
The IUPAC name of [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate (CID 2028344) is [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate.
What is the SMILES notation for [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate?
The canonical SMILES for [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate is CC(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O.
What is the InChIKey of [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate?
The InChIKey is QLSPFUOBXVELLN-PXNMLYILSA-N. The full InChI is InChI=1S/C17H11BrO4/c1-10(19)21-13-5-6-14-15(9-13)22-16(17(14)20)8-11-3-2-4-12(18)7-11/h2-9H,1H3/b16-8-.
What are the key properties of [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate?
[(2Z)-2-[(3-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 [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate is sourced from PubChem (CID 2028344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).