ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate

C14H19BrO4 — CID 103523779

IUPACethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate
SMILESCCOC(=O)C(CC)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C14H19BrO4/c1-5-9(14(16)19-6-2)10-7-8-11(17-3)12(15)13(10)18-4/h7-9H,5-6H2,1-4H3
InChIKeyZPGYVDSQNGEGJB-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.52
Rot. Bonds6

About ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate

ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate (PubChem CID 103523779) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate
PubChem CID103523779
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Nameethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate
SMILESCCOC(=O)C(CC)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C14H19BrO4/c1-5-9(14(16)19-6-2)10-7-8-11(17-3)12(15)13(10)18-4/h7-9H,5-6H2,1-4H3
InChIKeyZPGYVDSQNGEGJB-UHFFFAOYSA-N
XLogP3.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(3-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714339
2-(3-bromo-2,4-dimethoxyphenyl)propanoic acid
CID 84814609
methyl 2-(2-methoxy-3,4-dimethylphenyl)butanoate
CID 103434208
tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate
CID 103523778
(4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 114207364
ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
CID 102076818
ethyl 2-(3-bromo-4-fluoro-2-methoxyphenyl)-2-hydroxyacetate
CID 117492087
1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one
CID 103523128
3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene
CID 114876269
ethyl 2-(7-methoxy-1H-indol-3-yl)butanoate
CID 102584302
1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol
CID 103524083
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)butanoate
CID 116964458

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate?
The IUPAC name of ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate (CID 103523779) is ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate.
What is the SMILES notation for ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate?
The canonical SMILES for ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate is CCOC(=O)C(CC)c1ccc(OC)c(Br)c1OC.
What is the InChIKey of ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate?
The InChIKey is ZPGYVDSQNGEGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-5-9(14(16)19-6-2)10-7-8-11(17-3)12(15)13(10)18-4/h7-9H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate?
ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate has a molecular weight of 331.21 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate is sourced from PubChem (CID 103523779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).