ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate

C11H11BrCl2O2 — CID 83195199

IUPACethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
SMILESCCOC(=O)C(Cl)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C11H11BrCl2O2/c1-2-16-11(15)10(14)5-7-3-4-8(12)6-9(7)13/h3-4,6,10H,2,5H2,1H3
InChIKeyLKFCDADMMGQAPG-UHFFFAOYSA-N
MW326.02 g/mol
LogP3.82
Rot. Bonds4

About ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate

ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate (PubChem CID 83195199) has the molecular formula C11H11BrCl2O2 and a molecular weight of 326.02 g/mol. Its IUPAC name is ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
PubChem CID83195199
Molecular FormulaC11H11BrCl2O2
Molecular Weight326.02 g/mol
Exact Mass323.93
IUPAC Nameethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
SMILESCCOC(=O)C(Cl)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C11H11BrCl2O2/c1-2-16-11(15)10(14)5-7-3-4-8(12)6-9(7)13/h3-4,6,10H,2,5H2,1H3
InChIKeyLKFCDADMMGQAPG-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.02
LogP ≤ 53.82
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 (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate
CID 135215437
ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate
CID 126659777
methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate
CID 79021527
ethyl 3-(2-chloro-4-methylphenyl)-2-hydroxypropanoate
CID 106866425
4-bromo-2-chloro-1-(2-chloropropyl)benzene
CID 130480423
ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
CID 83197105
1-(4-bromo-2-chlorophenyl)octan-2-ylhydrazine
CID 105335285
[1-(4-bromo-2-chlorophenyl)-3-(2,5-dimethylphenyl)propan-2-yl]hydrazine
CID 105335288
[1-(4-bromo-2-chlorophenyl)-3-(3-ethoxycyclobutyl)propan-2-yl]hydrazine
CID 103170787
1-(4-bromo-2-chlorophenyl)-3-ethoxy-3-ethylpentan-2-amine
CID 116759497
4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one
CID 116609050
ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate
CID 106865462

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate?
The IUPAC name of ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate (CID 83195199) is ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate.
What is the SMILES notation for ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate?
The canonical SMILES for ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate is CCOC(=O)C(Cl)Cc1ccc(Br)cc1Cl.
What is the InChIKey of ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate?
The InChIKey is LKFCDADMMGQAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrCl2O2/c1-2-16-11(15)10(14)5-7-3-4-8(12)6-9(7)13/h3-4,6,10H,2,5H2,1H3.
What are the key properties of ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate?
ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate has a molecular weight of 326.02 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate is sourced from PubChem (CID 83195199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).