bromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate

C13H9BrO4 — CID 6366589

IUPACbromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate
SMILESC/C(C(=O)OBr)=C1\OC(c2ccccc2)=CC1=O
InChIInChI=1S/C13H9BrO4/c1-8(13(16)18-14)12-10(15)7-11(17-12)9-5-3-2-4-6-9/h2-7H,1H3/b12-8+
InChIKeyCPEUYUFOAVWARR-XYOKQWHBSA-N
MW309.12 g/mol
LogP2.75
Rot. Bonds2

About bromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate

bromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate (PubChem CID 6366589) has the molecular formula C13H9BrO4 and a molecular weight of 309.12 g/mol. Its IUPAC name is bromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate.

Molecular Properties

Compound Namebromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate
PubChem CID6366589
Molecular FormulaC13H9BrO4
Molecular Weight309.12 g/mol
Exact Mass307.97
IUPAC Namebromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate
SMILESC/C(C(=O)OBr)=C1\OC(c2ccccc2)=CC1=O
InChIInChI=1S/C13H9BrO4/c1-8(13(16)18-14)12-10(15)7-11(17-12)9-5-3-2-4-6-9/h2-7H,1H3/b12-8+
InChIKeyCPEUYUFOAVWARR-XYOKQWHBSA-N
XLogP2.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-2-bromo-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate
CID 3073478
(2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile
CID 6433051
(2E)-5-(4-methylphenyl)-2-[(E)-phenacylidenehydrazinylidene]furan-3-one
CID 18526539
(2E)-2-pentylidene-5-phenylfuran-3-one
CID 177397277
acetic acid;1,1'-biphenyl;ethane
CID 91464981
acetic acid;1,1'-biphenyl;zinc
CID 70522083
methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate
CID 94845332
(3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-one
CID 762462
(2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate
CID 135468035
methyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate
CID 6369404
1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene
CID 132507224
(3Z)-3-[[4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]methylidene]-5-phenylfuran-2-one
CID 11984182

Frequently Asked Questions

What is the IUPAC name of bromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate?
The IUPAC name of bromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate (CID 6366589) is bromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate.
What is the SMILES notation for bromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate?
The canonical SMILES for bromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate is C/C(C(=O)OBr)=C1\OC(c2ccccc2)=CC1=O.
What is the InChIKey of bromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate?
The InChIKey is CPEUYUFOAVWARR-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H9BrO4/c1-8(13(16)18-14)12-10(15)7-11(17-12)9-5-3-2-4-6-9/h2-7H,1H3/b12-8+.
What are the key properties of bromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate?
bromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate has a molecular weight of 309.12 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate is sourced from PubChem (CID 6366589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).