1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate

C11H12BrClO4 — CID 23426359

IUPAC1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate
SMILESCCCC(OC(C)=O)C1=C(Br)/C(=C/Cl)OC1=O
InChIInChI=1S/C11H12BrClO4/c1-3-4-7(16-6(2)14)9-10(12)8(5-13)17-11(9)15/h5,7H,3-4H2,1-2H3/b8-5-
InChIKeyOBKFROWZBAMFFH-YVMONPNESA-N
MW323.57 g/mol
LogP3.00
Rot. Bonds4

About 1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate

1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate (PubChem CID 23426359) has the molecular formula C11H12BrClO4 and a molecular weight of 323.57 g/mol. Its IUPAC name is 1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate.

Molecular Properties

Compound Name1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate
PubChem CID23426359
Molecular FormulaC11H12BrClO4
Molecular Weight323.57 g/mol
Exact Mass321.96
IUPAC Name1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate
SMILESCCCC(OC(C)=O)C1=C(Br)/C(=C/Cl)OC1=O
InChIInChI=1S/C11H12BrClO4/c1-3-4-7(16-6(2)14)9-10(12)8(5-13)17-11(9)15/h5,7H,3-4H2,1-2H3/b8-5-
InChIKeyOBKFROWZBAMFFH-YVMONPNESA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one
CID 162960229
(5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one
CID 23426360
N-[1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl]acetamide
CID 12051735
1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate
CID 10760435
1-aminobutyl acetate
CID 22643639
(313C)heptan-4-yl acetate
CID 117065532
1-(2-chlorophenyl)pentyl acetate
CID 141200843
[(1S)-1-phenylpentyl] acetate
CID 12651064
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
1-bromopentan-2-yl acetate
CID 14264119
1-(6-bromo-2-pyridinyl)pentyl acetate
CID 87735543
azane;pentan-2-yl acetate
CID 174372937

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate?
The IUPAC name of 1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate (CID 23426359) is 1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate.
What is the SMILES notation for 1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate?
The canonical SMILES for 1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate is CCCC(OC(C)=O)C1=C(Br)/C(=C/Cl)OC1=O.
What is the InChIKey of 1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate?
The InChIKey is OBKFROWZBAMFFH-YVMONPNESA-N. The full InChI is InChI=1S/C11H12BrClO4/c1-3-4-7(16-6(2)14)9-10(12)8(5-13)17-11(9)15/h5,7H,3-4H2,1-2H3/b8-5-.
What are the key properties of 1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate?
1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate has a molecular weight of 323.57 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate is sourced from PubChem (CID 23426359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).