2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan

C11H16BrO4P — CID 11056388

IUPAC2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan
SMILESCCOP(=O)(C/C=C/c1ccc(Br)o1)OCC
InChIInChI=1S/C11H16BrO4P/c1-3-14-17(13,15-4-2)9-5-6-10-7-8-11(12)16-10/h5-8H,3-4,9H2,1-2H3/b6-5+
InChIKeyNQIUOWMHDIBDDC-AATRIKPKSA-N
MW323.12 g/mol
LogP4.32
Rot. Bonds7

About 2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan

2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan (PubChem CID 11056388) has the molecular formula C11H16BrO4P and a molecular weight of 323.12 g/mol. Its IUPAC name is 2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan.

Molecular Properties

Compound Name2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan
PubChem CID11056388
Molecular FormulaC11H16BrO4P
Molecular Weight323.12 g/mol
Exact Mass322.00
IUPAC Name2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan
SMILESCCOP(=O)(C/C=C/c1ccc(Br)o1)OCC
InChIInChI=1S/C11H16BrO4P/c1-3-14-17(13,15-4-2)9-5-6-10-7-8-11(12)16-10/h5-8H,3-4,9H2,1-2H3/b6-5+
InChIKeyNQIUOWMHDIBDDC-AATRIKPKSA-N
XLogP4.32
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.12
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan?
The IUPAC name of 2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan (CID 11056388) is 2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan.
What is the SMILES notation for 2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan?
The canonical SMILES for 2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan is CCOP(=O)(C/C=C/c1ccc(Br)o1)OCC.
What is the InChIKey of 2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan?
The InChIKey is NQIUOWMHDIBDDC-AATRIKPKSA-N. The full InChI is InChI=1S/C11H16BrO4P/c1-3-14-17(13,15-4-2)9-5-6-10-7-8-11(12)16-10/h5-8H,3-4,9H2,1-2H3/b6-5+.
What are the key properties of 2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan?
2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan has a molecular weight of 323.12 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan is sourced from PubChem (CID 11056388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).