ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate

C14H19BrO4 — CID 55071982

IUPACethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1cc(Br)ccc1OC
InChIInChI=1S/C14H19BrO4/c1-4-10(14(17)19-5-2)13(16)11-8-9(15)6-7-12(11)18-3/h6-8,10,13,16H,4-5H2,1-3H3
InChIKeyFJHNIHOYUBXAEP-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.08
Rot. Bonds6

About ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate

ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate (PubChem CID 55071982) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
PubChem CID55071982
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Nameethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1cc(Br)ccc1OC
InChIInChI=1S/C14H19BrO4/c1-4-10(14(17)19-5-2)13(16)11-8-9(15)6-7-12(11)18-3/h6-8,10,13,16H,4-5H2,1-3H3
InChIKeyFJHNIHOYUBXAEP-UHFFFAOYSA-N
XLogP3.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate
CID 66204297
1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-ol
CID 61101002
ethyl 2-[hydroxy-(4-methoxy-3-methylphenyl)methyl]butanoate
CID 62393496
ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
CID 102076818
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62394370
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62395093
2-(aminomethyl)-1-(5-bromo-2-methoxyphenyl)pentan-1-ol
CID 79415351
ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62397967
ethyl 2-[2-amino-2-(5-bromo-2-methoxyphenyl)ethoxy]acetate
CID 61327800
2-(5-bromo-2-methoxyphenyl)-2-(ethylamino)acetic acid
CID 43753884
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
CID 7046821

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate?
The IUPAC name of ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate (CID 55071982) is ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate.
What is the SMILES notation for ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate?
The canonical SMILES for ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate is CCOC(=O)C(CC)C(O)c1cc(Br)ccc1OC.
What is the InChIKey of ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate?
The InChIKey is FJHNIHOYUBXAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-4-10(14(17)19-5-2)13(16)11-8-9(15)6-7-12(11)18-3/h6-8,10,13,16H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate?
ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate has a molecular weight of 331.21 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate is sourced from PubChem (CID 55071982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).