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

C12H12BrClO2 — CID 170797174

IUPACethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(Br)ccc1Cl
InChIInChI=1S/C12H12BrClO2/c1-2-16-12(15)5-3-4-9-8-10(13)6-7-11(9)14/h3-4,6-8H,2,5H2,1H3
InChIKeyGLOPHOYMTZJMKM-UHFFFAOYSA-N
MW303.58 g/mol
LogP4.07
Rot. Bonds4

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

ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate (PubChem CID 170797174) has the molecular formula C12H12BrClO2 and a molecular weight of 303.58 g/mol. Its IUPAC name is ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate
PubChem CID170797174
Molecular FormulaC12H12BrClO2
Molecular Weight303.58 g/mol
Exact Mass301.97
IUPAC Nameethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(Br)ccc1Cl
InChIInChI=1S/C12H12BrClO2/c1-2-16-12(15)5-3-4-9-8-10(13)6-7-11(9)14/h3-4,6-8H,2,5H2,1H3
InChIKeyGLOPHOYMTZJMKM-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(2-chloro-5-methoxyphenyl)but-3-enoate
CID 170795987
ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate
CID 170796017
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate
CID 170796298
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate
CID 170796588
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
CID 170795936
ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
CID 170796217
ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate
CID 170795863
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate?
The IUPAC name of ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate (CID 170797174) is ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate is CCOC(=O)CC=Cc1cc(Br)ccc1Cl.
What is the InChIKey of ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate?
The InChIKey is GLOPHOYMTZJMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO2/c1-2-16-12(15)5-3-4-9-8-10(13)6-7-11(9)14/h3-4,6-8H,2,5H2,1H3.
What are the key properties of ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate?
ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate has a molecular weight of 303.58 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate is sourced from PubChem (CID 170797174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).