ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate

C12H10BrClO2 — CID 170472311

IUPACethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(Cl)ccc1Br
InChIInChI=1S/C12H10BrClO2/c1-2-16-12(15)5-3-4-9-8-10(14)6-7-11(9)13/h6-8H,2,5H2,1H3
InChIKeyLETCSZLPSMEMJO-UHFFFAOYSA-N
MW301.57 g/mol
LogP3.41
Rot. Bonds2

About ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate

ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate (PubChem CID 170472311) has the molecular formula C12H10BrClO2 and a molecular weight of 301.57 g/mol. Its IUPAC name is ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
PubChem CID170472311
Molecular FormulaC12H10BrClO2
Molecular Weight301.57 g/mol
Exact Mass299.96
IUPAC Nameethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(Cl)ccc1Br
InChIInChI=1S/C12H10BrClO2/c1-2-16-12(15)5-3-4-9-8-10(14)6-7-11(9)13/h6-8H,2,5H2,1H3
InChIKeyLETCSZLPSMEMJO-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.57
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate
CID 67099338
ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate
CID 170472390
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170471491
ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
CID 170471084
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
CID 170472287
ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate
CID 170472348

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate (CID 170472311) is ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate is CCOC(=O)CC#Cc1cc(Cl)ccc1Br.
What is the InChIKey of ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate?
The InChIKey is LETCSZLPSMEMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClO2/c1-2-16-12(15)5-3-4-9-8-10(14)6-7-11(9)13/h6-8H,2,5H2,1H3.
What are the key properties of ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate?
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate has a molecular weight of 301.57 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate is sourced from PubChem (CID 170472311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).