ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate

C11H10BrClO2 — CID 139488565

IUPACethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)ccc1Br
InChIInChI=1S/C11H10BrClO2/c1-2-15-11(14)6-3-8-7-9(13)4-5-10(8)12/h3-7H,2H2,1H3/b6-3+
InChIKeyGIOQHWQIDGXPBE-ZZXKWVIFSA-N
MW289.56 g/mol
LogP3.68
Rot. Bonds3

About ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate

ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate (PubChem CID 139488565) has the molecular formula C11H10BrClO2 and a molecular weight of 289.56 g/mol. Its IUPAC name is ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
PubChem CID139488565
Molecular FormulaC11H10BrClO2
Molecular Weight289.56 g/mol
Exact Mass287.96
IUPAC Nameethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)ccc1Br
InChIInChI=1S/C11H10BrClO2/c1-2-15-11(14)6-3-8-7-9(13)4-5-10(8)12/h3-7H,2H2,1H3/b6-3+
InChIKeyGIOQHWQIDGXPBE-ZZXKWVIFSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
CID 67390768
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 54228260
ethyl (E)-3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 23003562
ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
CID 169480257
ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169480515

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate (CID 139488565) is ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate is CCOC(=O)/C=C/c1cc(Cl)ccc1Br.
What is the InChIKey of ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate?
The InChIKey is GIOQHWQIDGXPBE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H10BrClO2/c1-2-15-11(14)6-3-8-7-9(13)4-5-10(8)12/h3-7H,2H2,1H3/b6-3+.
What are the key properties of ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate?
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate has a molecular weight of 289.56 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 139488565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).