(5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one

C9H10BrIO3 — CID 44583891

IUPAC(5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one
SMILESCCC[C@@H](O)C1=C(Br)/C(=C\I)OC1=O
InChIInChI=1S/C9H10BrIO3/c1-2-3-5(12)7-8(10)6(4-11)14-9(7)13/h4-5,12H,2-3H2,1H3/b6-4+/t5-/m1/s1
InChIKeyKCFLZMAPXDKUEQ-YWSOBTQUSA-N
MW372.98 g/mol
LogP2.63
Rot. Bonds3

About (5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one

(5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one (PubChem CID 44583891) has the molecular formula C9H10BrIO3 and a molecular weight of 372.98 g/mol. Its IUPAC name is (5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one.

Molecular Properties

Compound Name(5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one
PubChem CID44583891
Molecular FormulaC9H10BrIO3
Molecular Weight372.98 g/mol
Exact Mass371.89
IUPAC Name(5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one
SMILESCCC[C@@H](O)C1=C(Br)/C(=C\I)OC1=O
InChIInChI=1S/C9H10BrIO3/c1-2-3-5(12)7-8(10)6(4-11)14-9(7)13/h4-5,12H,2-3H2,1H3/b6-4+/t5-/m1/s1
InChIKeyKCFLZMAPXDKUEQ-YWSOBTQUSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.98
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one?
The IUPAC name of (5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one (CID 44583891) is (5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one.
What is the SMILES notation for (5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one?
The canonical SMILES for (5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one is CCC[C@@H](O)C1=C(Br)/C(=C\I)OC1=O.
What is the InChIKey of (5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one?
The InChIKey is KCFLZMAPXDKUEQ-YWSOBTQUSA-N. The full InChI is InChI=1S/C9H10BrIO3/c1-2-3-5(12)7-8(10)6(4-11)14-9(7)13/h4-5,12H,2-3H2,1H3/b6-4+/t5-/m1/s1.
What are the key properties of (5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one?
(5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one has a molecular weight of 372.98 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one is sourced from PubChem (CID 44583891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).