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

C9H10BrClO3 — CID 162852667

IUPAC4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one
SMILESCCC[C@@H](O)C1=C(Br)C(=CCl)OC1=O
InChIInChI=1S/C9H10BrClO3/c1-2-3-5(12)7-8(10)6(4-11)14-9(7)13/h4-5,12H,2-3H2,1H3/t5-/m1/s1
InChIKeyVXUYDUOMEUFAII-RXMQYKEDSA-N
MW281.53 g/mol
LogP2.43
Rot. Bonds3

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

4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one (PubChem CID 162852667) has the molecular formula C9H10BrClO3 and a molecular weight of 281.53 g/mol. Its IUPAC name is 4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one.

Molecular Properties

Compound Name4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one
PubChem CID162852667
Molecular FormulaC9H10BrClO3
Molecular Weight281.53 g/mol
Exact Mass279.95
IUPAC Name4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one
SMILESCCC[C@@H](O)C1=C(Br)C(=CCl)OC1=O
InChIInChI=1S/C9H10BrClO3/c1-2-3-5(12)7-8(10)6(4-11)14-9(7)13/h4-5,12H,2-3H2,1H3/t5-/m1/s1
InChIKeyVXUYDUOMEUFAII-RXMQYKEDSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-((1R)-1-Hydroxybutyl)-4-bromo-5-(bromomethylene)furan-2-one
CID 6475696
Hydroxyfimbrolide
CID 9996453
4-bromo-5-(dibromomethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one
CID 21729106
(5Z)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one
CID 21729107
(5Z)-4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one
CID 44583901
(5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one
CID 44583891
(5E)-4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one
CID 44583902
5-(Dibromomethylidene)-3-(1-hydroxybutyl)furan-2-one
CID 22056481
4-bromo-5-(bromomethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one
CID 479938
4-bromo-5-(chloromethyl)-5-hydroxy-3-[(1R)-1-hydroxybutyl]furan-2-one
CID 168280536
4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one
CID 162960229
Gwldadmckocklf-xqrvvysfsa-
CID 12051734

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one?
The IUPAC name of 4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one (CID 162852667) is 4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one.
What is the SMILES notation for 4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one?
The canonical SMILES for 4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one is CCC[C@@H](O)C1=C(Br)C(=CCl)OC1=O.
What is the InChIKey of 4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one?
The InChIKey is VXUYDUOMEUFAII-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H10BrClO3/c1-2-3-5(12)7-8(10)6(4-11)14-9(7)13/h4-5,12H,2-3H2,1H3/t5-/m1/s1.
What are the key properties of 4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one?
4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one has a molecular weight of 281.53 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one is sourced from PubChem (CID 162852667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).