(5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one

C12H12Br2O3 — CID 53320293

IUPAC(5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one
SMILESC#CCOC(CCC)C1=C(Br)/C(=C/Br)OC1=O
InChIInChI=1S/C12H12Br2O3/c1-3-5-8(16-6-4-2)10-11(14)9(7-13)17-12(10)15/h2,7-8H,3,5-6H2,1H3/b9-7-
InChIKeyWVJQDIYBEUVAIZ-CLFYSBASSA-N
MW364.03 g/mol
LogP3.25
Rot. Bonds5

About (5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one

(5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one (PubChem CID 53320293) has the molecular formula C12H12Br2O3 and a molecular weight of 364.03 g/mol. Its IUPAC name is (5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one.

Molecular Properties

Compound Name(5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one
PubChem CID53320293
Molecular FormulaC12H12Br2O3
Molecular Weight364.03 g/mol
Exact Mass361.92
IUPAC Name(5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one
SMILESC#CCOC(CCC)C1=C(Br)/C(=C/Br)OC1=O
InChIInChI=1S/C12H12Br2O3/c1-3-5-8(16-6-4-2)10-11(14)9(7-13)17-12(10)15/h2,7-8H,3,5-6H2,1H3/b9-7-
InChIKeyWVJQDIYBEUVAIZ-CLFYSBASSA-N
XLogP3.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.03
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one?
The IUPAC name of (5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one (CID 53320293) is (5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one.
What is the SMILES notation for (5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one?
The canonical SMILES for (5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one is C#CCOC(CCC)C1=C(Br)/C(=C/Br)OC1=O.
What is the InChIKey of (5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one?
The InChIKey is WVJQDIYBEUVAIZ-CLFYSBASSA-N. The full InChI is InChI=1S/C12H12Br2O3/c1-3-5-8(16-6-4-2)10-11(14)9(7-13)17-12(10)15/h2,7-8H,3,5-6H2,1H3/b9-7-.
What are the key properties of (5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one?
(5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one has a molecular weight of 364.03 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one is sourced from PubChem (CID 53320293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).