[(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate

C15H13BrO4 — CID 46228708

IUPAC[(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate
SMILESCC(=O)OCC/C=C1/C=C(c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C15H13BrO4/c1-10(17)19-8-2-3-13-9-14(15(18)20-13)11-4-6-12(16)7-5-11/h3-7,9H,2,8H2,1H3/b13-3-
InChIKeyZPGQIFRFQBUCHB-DXNYSGJVSA-N
MW337.17 g/mol
LogP3.23
Rot. Bonds4

About [(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate

[(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate (PubChem CID 46228708) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is [(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate.

Molecular Properties

Compound Name[(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate
PubChem CID46228708
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name[(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate
SMILESCC(=O)OCC/C=C1/C=C(c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C15H13BrO4/c1-10(17)19-8-2-3-13-9-14(15(18)20-13)11-4-6-12(16)7-5-11/h3-7,9H,2,8H2,1H3/b13-3-
InChIKeyZPGQIFRFQBUCHB-DXNYSGJVSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate?
The IUPAC name of [(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate (CID 46228708) is [(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate.
What is the SMILES notation for [(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate?
The canonical SMILES for [(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate is CC(=O)OCC/C=C1/C=C(c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of [(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate?
The InChIKey is ZPGQIFRFQBUCHB-DXNYSGJVSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-10(17)19-8-2-3-13-9-14(15(18)20-13)11-4-6-12(16)7-5-11/h3-7,9H,2,8H2,1H3/b13-3-.
What are the key properties of [(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate?
[(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate has a molecular weight of 337.17 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-[4-(4-bromophenyl)-5-oxofuran-2-ylidene]propyl] acetate is sourced from PubChem (CID 46228708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).