4-(2-bromo-4,5-diethoxyphenyl)butanoic acid

C14H19BrO4 — CID 43330604

IUPAC4-(2-bromo-4,5-diethoxyphenyl)butanoic acid
SMILESCCOc1cc(Br)c(CCCC(=O)O)cc1OCC
InChIInChI=1S/C14H19BrO4/c1-3-18-12-8-10(6-5-7-14(16)17)11(15)9-13(12)19-4-2/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyULQRGVZCADVMFU-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.65
Rot. Bonds8

About 4-(2-bromo-4,5-diethoxyphenyl)butanoic acid

4-(2-bromo-4,5-diethoxyphenyl)butanoic acid (PubChem CID 43330604) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-(2-bromo-4,5-diethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(2-bromo-4,5-diethoxyphenyl)butanoic acid
PubChem CID43330604
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name4-(2-bromo-4,5-diethoxyphenyl)butanoic acid
SMILESCCOc1cc(Br)c(CCCC(=O)O)cc1OCC
InChIInChI=1S/C14H19BrO4/c1-3-18-12-8-10(6-5-7-14(16)17)11(15)9-13(12)19-4-2/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyULQRGVZCADVMFU-UHFFFAOYSA-N
XLogP3.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid
CID 43330587
4-(4-ethoxynaphthalen-1-yl)butanoic acid
CID 82263167
4-(2-amino-6-ethoxy-2,3-dihydro-1H-inden-5-yl)butanoic acid
CID 166126162
5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid
CID 82051319
2-(2-bromo-4-ethoxy-5-methoxyphenyl)ethanamine
CID 170868746
N-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine
CID 65305843
3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
CID 20987137
(2-bromo-5-ethoxy-4-methoxyphenyl)methanol
CID 893488
ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate
CID 45371599
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
1-bromo-4-ethoxy-2,5-diethylbenzene
CID 146408869

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,5-diethoxyphenyl)butanoic acid?
The IUPAC name of 4-(2-bromo-4,5-diethoxyphenyl)butanoic acid (CID 43330604) is 4-(2-bromo-4,5-diethoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(2-bromo-4,5-diethoxyphenyl)butanoic acid?
The canonical SMILES for 4-(2-bromo-4,5-diethoxyphenyl)butanoic acid is CCOc1cc(Br)c(CCCC(=O)O)cc1OCC.
What is the InChIKey of 4-(2-bromo-4,5-diethoxyphenyl)butanoic acid?
The InChIKey is ULQRGVZCADVMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-3-18-12-8-10(6-5-7-14(16)17)11(15)9-13(12)19-4-2/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-bromo-4,5-diethoxyphenyl)butanoic acid?
4-(2-bromo-4,5-diethoxyphenyl)butanoic acid has a molecular weight of 331.21 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,5-diethoxyphenyl)butanoic acid is sourced from PubChem (CID 43330604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).