ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate

C12H11BrClFO2 — CID 142586511

IUPACethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\CBr)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H11BrClFO2/c1-2-17-12(16)6-9(7-13)8-3-4-10(14)11(15)5-8/h3-6H,2,7H2,1H3/b9-6+
InChIKeyNYDCSOLBTABBDU-RMKNXTFCSA-N
MW321.57 g/mol
LogP3.82
Rot. Bonds4

About ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate

ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate (PubChem CID 142586511) has the molecular formula C12H11BrClFO2 and a molecular weight of 321.57 g/mol. Its IUPAC name is ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate
PubChem CID142586511
Molecular FormulaC12H11BrClFO2
Molecular Weight321.57 g/mol
Exact Mass319.96
IUPAC Nameethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\CBr)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H11BrClFO2/c1-2-17-12(16)6-9(7-13)8-3-4-10(14)11(15)5-8/h3-6H,2,7H2,1H3/b9-6+
InChIKeyNYDCSOLBTABBDU-RMKNXTFCSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate?
The IUPAC name of ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate (CID 142586511) is ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate?
The canonical SMILES for ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate is CCOC(=O)/C=C(\CBr)c1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate?
The InChIKey is NYDCSOLBTABBDU-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H11BrClFO2/c1-2-17-12(16)6-9(7-13)8-3-4-10(14)11(15)5-8/h3-6H,2,7H2,1H3/b9-6+.
What are the key properties of ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate?
ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate has a molecular weight of 321.57 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate is sourced from PubChem (CID 142586511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).