ethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate

C12H12BrFO3 — CID 154947778

IUPACethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)C1CC=C(Br)C=C1F
InChIInChI=1S/C12H12BrFO3/c1-2-17-12(16)6-5-11(15)9-4-3-8(13)7-10(9)14/h3,5-7,9H,2,4H2,1H3/b6-5+
InChIKeyOZAAENVFLLMJFW-AATRIKPKSA-N
MW303.13 g/mol
LogP2.83
Rot. Bonds4

About ethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate

ethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate (PubChem CID 154947778) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is ethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate
PubChem CID154947778
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Nameethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)C1CC=C(Br)C=C1F
InChIInChI=1S/C12H12BrFO3/c1-2-17-12(16)6-5-11(15)9-4-3-8(13)7-10(9)14/h3,5-7,9H,2,4H2,1H3/b6-5+
InChIKeyOZAAENVFLLMJFW-AATRIKPKSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate with MolForge

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Related Compounds

ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
CID 139918279
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate
CID 142420383
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate (CID 154947778) is ethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)C1CC=C(Br)C=C1F.
What is the InChIKey of ethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate?
The InChIKey is OZAAENVFLLMJFW-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-2-17-12(16)6-5-11(15)9-4-3-8(13)7-10(9)14/h3,5-7,9H,2,4H2,1H3/b6-5+.
What are the key properties of ethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate?
ethyl (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate has a molecular weight of 303.13 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 (E)-4-(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 154947778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).