ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate

C13H16BrClO3 — CID 114078051

IUPACethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate
SMILESCCOC(=O)CCC(Cl)c1cc(OC)ccc1Br
InChIInChI=1S/C13H16BrClO3/c1-3-18-13(16)7-6-12(15)10-8-9(17-2)4-5-11(10)14/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyKWPZBQDVFDMMAX-UHFFFAOYSA-N
MW335.63 g/mol
LogP4.08
Rot. Bonds6

About ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate

ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate (PubChem CID 114078051) has the molecular formula C13H16BrClO3 and a molecular weight of 335.63 g/mol. Its IUPAC name is ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate
PubChem CID114078051
Molecular FormulaC13H16BrClO3
Molecular Weight335.63 g/mol
Exact Mass334.00
IUPAC Nameethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate
SMILESCCOC(=O)CCC(Cl)c1cc(OC)ccc1Br
InChIInChI=1S/C13H16BrClO3/c1-3-18-13(16)7-6-12(15)10-8-9(17-2)4-5-11(10)14/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyKWPZBQDVFDMMAX-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride
CID 171224445
ethyl 4-chloro-4-(3-methoxyphenyl)butanoate
CID 82366901
ethyl 3-(2-bromo-5-methoxyphenyl)propanoate
CID 15662339
ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
CID 82366898
ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
CID 82366938
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248016
ethyl 4-amino-4-(2,5-dibromophenyl)butanoate
CID 54927613
ethyl 4-chloro-4-(2-ethylphenyl)butanoate
CID 103440097
ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052
ethyl 5-amino-5-(4-methoxy-2-methylphenyl)pentanoate
CID 82367122

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate?
The IUPAC name of ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate (CID 114078051) is ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate.
What is the SMILES notation for ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate?
The canonical SMILES for ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate is CCOC(=O)CCC(Cl)c1cc(OC)ccc1Br.
What is the InChIKey of ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate?
The InChIKey is KWPZBQDVFDMMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO3/c1-3-18-13(16)7-6-12(15)10-8-9(17-2)4-5-11(10)14/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate?
ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate has a molecular weight of 335.63 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate is sourced from PubChem (CID 114078051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).