ethyl 4-(3-bromophenyl)-4-chlorobutanoate

C12H14BrClO2 — CID 103440052

IUPACethyl 4-(3-bromophenyl)-4-chlorobutanoate
SMILESCCOC(=O)CCC(Cl)c1cccc(Br)c1
InChIInChI=1S/C12H14BrClO2/c1-2-16-12(15)7-6-11(14)9-4-3-5-10(13)8-9/h3-5,8,11H,2,6-7H2,1H3
InChIKeyZGRSZQUIORMFKH-UHFFFAOYSA-N
MW305.60 g/mol
LogP4.07
Rot. Bonds5

About ethyl 4-(3-bromophenyl)-4-chlorobutanoate

ethyl 4-(3-bromophenyl)-4-chlorobutanoate (PubChem CID 103440052) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is ethyl 4-(3-bromophenyl)-4-chlorobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-bromophenyl)-4-chlorobutanoate
PubChem CID103440052
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Nameethyl 4-(3-bromophenyl)-4-chlorobutanoate
SMILESCCOC(=O)CCC(Cl)c1cccc(Br)c1
InChIInChI=1S/C12H14BrClO2/c1-2-16-12(15)7-6-11(14)9-4-3-5-10(13)8-9/h3-5,8,11H,2,6-7H2,1H3
InChIKeyZGRSZQUIORMFKH-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-chloro-4-(3-methoxyphenyl)butanoate
CID 82366901
4-(3-bromophenyl)-4-chlorobutanoic acid
CID 103440218
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate
CID 103440139
ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
CID 82366898
ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
CID 64542038
ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
CID 82366944
ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate
CID 103440029
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
ethyl 4-chloro-4-[4-(methoxymethyl)phenyl]butanoate
CID 103440076
ethyl 4-chloro-4-(2-ethylphenyl)butanoate
CID 103440097

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromophenyl)-4-chlorobutanoate?
The IUPAC name of ethyl 4-(3-bromophenyl)-4-chlorobutanoate (CID 103440052) is ethyl 4-(3-bromophenyl)-4-chlorobutanoate.
What is the SMILES notation for ethyl 4-(3-bromophenyl)-4-chlorobutanoate?
The canonical SMILES for ethyl 4-(3-bromophenyl)-4-chlorobutanoate is CCOC(=O)CCC(Cl)c1cccc(Br)c1.
What is the InChIKey of ethyl 4-(3-bromophenyl)-4-chlorobutanoate?
The InChIKey is ZGRSZQUIORMFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-2-16-12(15)7-6-11(14)9-4-3-5-10(13)8-9/h3-5,8,11H,2,6-7H2,1H3.
What are the key properties of ethyl 4-(3-bromophenyl)-4-chlorobutanoate?
ethyl 4-(3-bromophenyl)-4-chlorobutanoate has a molecular weight of 305.60 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromophenyl)-4-chlorobutanoate is sourced from PubChem (CID 103440052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).