ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate

C14H18BrClO3 — CID 66155697

IUPACethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)c1cc(Cl)ccc1Br
InChIInChI=1S/C14H18BrClO3/c1-4-19-14(18)12(8(2)3)13(17)10-7-9(16)5-6-11(10)15/h5-8,12-13,17H,4H2,1-3H3
InChIKeyWTCWDXXGYATSHS-UHFFFAOYSA-N
MW349.65 g/mol
LogP3.97
Rot. Bonds5

About ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate

ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate (PubChem CID 66155697) has the molecular formula C14H18BrClO3 and a molecular weight of 349.65 g/mol. Its IUPAC name is ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
PubChem CID66155697
Molecular FormulaC14H18BrClO3
Molecular Weight349.65 g/mol
Exact Mass348.01
IUPAC Nameethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)c1cc(Cl)ccc1Br
InChIInChI=1S/C14H18BrClO3/c1-4-19-14(18)12(8(2)3)13(17)10-7-9(16)5-6-11(10)15/h5-8,12-13,17H,4H2,1-3H3
InChIKeyWTCWDXXGYATSHS-UHFFFAOYSA-N
XLogP3.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.65
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate
CID 171247647
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247648
ethyl 2-(2-bromo-5-chlorophenyl)-2-(2-methylpropylamino)acetate
CID 66156658
(1R)-1-(2-bromo-5-chlorophenyl)propane-1,2-diol
CID 130741211
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate
CID 62398184
ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate
CID 55195804
methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 114859951
1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one
CID 83226422
ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171867406
ethyl (3R)-3-amino-3-(2-bromo-4-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171240944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate (CID 66155697) is ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate is CCOC(=O)C(C(C)C)C(O)c1cc(Cl)ccc1Br.
What is the InChIKey of ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate?
The InChIKey is WTCWDXXGYATSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO3/c1-4-19-14(18)12(8(2)3)13(17)10-7-9(16)5-6-11(10)15/h5-8,12-13,17H,4H2,1-3H3.
What are the key properties of ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate?
ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate has a molecular weight of 349.65 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate is sourced from PubChem (CID 66155697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).