3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C14H17BrO4 — CID 114229317

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1cc(Br)c(C2C(C(=O)O)C2(C)C)cc1OC
InChIInChI=1S/C14H17BrO4/c1-14(2)11(12(14)13(16)17)7-5-9(18-3)10(19-4)6-8(7)15/h5-6,11-12H,1-4H3,(H,16,17)
InChIKeyKXNWIMBGCAEGIT-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.29
Rot. Bonds4

About 3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114229317) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114229317
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1cc(Br)c(C2C(C(=O)O)C2(C)C)cc1OC
InChIInChI=1S/C14H17BrO4/c1-14(2)11(12(14)13(16)17)7-5-9(18-3)10(19-4)6-8(7)15/h5-6,11-12H,1-4H3,(H,16,17)
InChIKeyKXNWIMBGCAEGIT-UHFFFAOYSA-N
XLogP3.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94768049
trans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178197173
trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178199478
3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 82159310
trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94767686
3-(5-bromothiophen-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 130488378
[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate
CID 4749084
trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178202509
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 103354706
5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione
CID 81340636
3-(3-hydroxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 82368619
3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 81496922

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114229317) is 3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is COc1cc(Br)c(C2C(C(=O)O)C2(C)C)cc1OC.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is KXNWIMBGCAEGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-14(2)11(12(14)13(16)17)7-5-9(18-3)10(19-4)6-8(7)15/h5-6,11-12H,1-4H3,(H,16,17).
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 329.19 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114229317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).