ethyl 4-(3-bromophenyl)but-2-enoate

C12H13BrO2 — CID 54033114

IUPACethyl 4-(3-bromophenyl)but-2-enoate
SMILESCCOC(=O)C=CCc1cccc(Br)c1
InChIInChI=1S/C12H13BrO2/c1-2-15-12(14)8-4-6-10-5-3-7-11(13)9-10/h3-5,7-9H,2,6H2,1H3
InChIKeyLHAIQOHRPPUYCO-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.11
Rot. Bonds4

About ethyl 4-(3-bromophenyl)but-2-enoate

ethyl 4-(3-bromophenyl)but-2-enoate (PubChem CID 54033114) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is ethyl 4-(3-bromophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl 4-(3-bromophenyl)but-2-enoate
PubChem CID54033114
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Nameethyl 4-(3-bromophenyl)but-2-enoate
SMILESCCOC(=O)C=CCc1cccc(Br)c1
InChIInChI=1S/C12H13BrO2/c1-2-15-12(14)8-4-6-10-5-3-7-11(13)9-10/h3-5,7-9H,2,6H2,1H3
InChIKeyLHAIQOHRPPUYCO-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.11
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 (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate
CID 80549788
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate
CID 125485267
ethyl (E)-5-(3-methylphenyl)pent-2-enoate
CID 140750372
ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate
CID 72737572
ethyl 4-(3-bromophenyl)-3-iminobutanoate
CID 91157690
(3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7574735
ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate
CID 86585374
ethyl 2-[(3-bromophenyl)methoxy]propanoate
CID 82827861
ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
CID 80548099
ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate
CID 71713736
ethyl (E)-4-(2-fluorophenyl)but-2-enoate
CID 67059339

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromophenyl)but-2-enoate?
The IUPAC name of ethyl 4-(3-bromophenyl)but-2-enoate (CID 54033114) is ethyl 4-(3-bromophenyl)but-2-enoate.
What is the SMILES notation for ethyl 4-(3-bromophenyl)but-2-enoate?
The canonical SMILES for ethyl 4-(3-bromophenyl)but-2-enoate is CCOC(=O)C=CCc1cccc(Br)c1.
What is the InChIKey of ethyl 4-(3-bromophenyl)but-2-enoate?
The InChIKey is LHAIQOHRPPUYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-2-15-12(14)8-4-6-10-5-3-7-11(13)9-10/h3-5,7-9H,2,6H2,1H3.
What are the key properties of ethyl 4-(3-bromophenyl)but-2-enoate?
ethyl 4-(3-bromophenyl)but-2-enoate has a molecular weight of 269.14 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromophenyl)but-2-enoate is sourced from PubChem (CID 54033114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).