ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate

C10H11BrO3 — CID 45257437

IUPACethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate
SMILESCCOC(=O)/C=C\C(Br)c1ccco1
InChIInChI=1S/C10H11BrO3/c1-2-13-10(12)6-5-8(11)9-4-3-7-14-9/h3-8H,2H2,1H3/b6-5-
InChIKeyZGDCPYUGZQBTAQ-WAYWQWQTSA-N
MW259.10 g/mol
LogP2.83
Rot. Bonds4

About ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate

ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate (PubChem CID 45257437) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate
PubChem CID45257437
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Nameethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate
SMILESCCOC(=O)/C=C\C(Br)c1ccco1
InChIInChI=1S/C10H11BrO3/c1-2-13-10(12)6-5-8(11)9-4-3-7-14-9/h3-8H,2H2,1H3/b6-5-
InChIKeyZGDCPYUGZQBTAQ-WAYWQWQTSA-N
XLogP2.83
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate
CID 73293860
ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride
CID 56849943
ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 90122896
ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-2-enoate
CID 90122895
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl 2-[(R)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 135054134
ethyl 2-[furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 10750378
ethyl 4-bromohex-2-enoate
CID 54551136
ethyl (E)-4-bromohex-2-enoate
CID 15382776
diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate
CID 12966059
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl 3-(3-bromofuran-2-yl)prop-2-enoate
CID 105422223

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate?
The IUPAC name of ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate (CID 45257437) is ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate?
The canonical SMILES for ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate is CCOC(=O)/C=C\C(Br)c1ccco1.
What is the InChIKey of ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate?
The InChIKey is ZGDCPYUGZQBTAQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-2-13-10(12)6-5-8(11)9-4-3-7-14-9/h3-8H,2H2,1H3/b6-5-.
What are the key properties of ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate?
ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate has a molecular weight of 259.10 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate is sourced from PubChem (CID 45257437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).