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

C19H13BrO4 — CID 2031575

IUPAC[(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
SMILESO=C1/C(=C\c2ccc(Br)cc2)Oc2cc(OC(=O)C3CC3)ccc21
InChIInChI=1S/C19H13BrO4/c20-13-5-1-11(2-6-13)9-17-18(21)15-8-7-14(10-16(15)24-17)23-19(22)12-3-4-12/h1-2,5-10,12H,3-4H2/b17-9+
InChIKeyVDBLWMXWVYNEBA-RQZCQDPDSA-N
MW385.21 g/mol
LogP4.38
Rot. Bonds3

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

[(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate (PubChem CID 2031575) has the molecular formula C19H13BrO4 and a molecular weight of 385.21 g/mol. Its IUPAC name is [(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
PubChem CID2031575
Molecular FormulaC19H13BrO4
Molecular Weight385.21 g/mol
Exact Mass384.00
IUPAC Name[(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
SMILESO=C1/C(=C\c2ccc(Br)cc2)Oc2cc(OC(=O)C3CC3)ccc21
InChIInChI=1S/C19H13BrO4/c20-13-5-1-11(2-6-13)9-17-18(21)15-8-7-14(10-16(15)24-17)23-19(22)12-3-4-12/h1-2,5-10,12H,3-4H2/b17-9+
InChIKeyVDBLWMXWVYNEBA-RQZCQDPDSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 54.38
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

[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 940852
[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 19260974
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 3916059
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 3993261
[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 941262
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 2022079
[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 3761439
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
[(2E)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 945808
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 4684208
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate
CID 5264752

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate?
The IUPAC name of [(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate (CID 2031575) is [(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate?
The canonical SMILES for [(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate is O=C1/C(=C\c2ccc(Br)cc2)Oc2cc(OC(=O)C3CC3)ccc21.
What is the InChIKey of [(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate?
The InChIKey is VDBLWMXWVYNEBA-RQZCQDPDSA-N. The full InChI is InChI=1S/C19H13BrO4/c20-13-5-1-11(2-6-13)9-17-18(21)15-8-7-14(10-16(15)24-17)23-19(22)12-3-4-12/h1-2,5-10,12H,3-4H2/b17-9+.
What are the key properties of [(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate?
[(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate has a molecular weight of 385.21 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate is sourced from PubChem (CID 2031575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).