2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid

C13H15BrO4 — CID 175668604

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid
SMILESCOc1cc(Br)c(C(C(=O)O)C2CC2)cc1OC
InChIInChI=1S/C13H15BrO4/c1-17-10-5-8(9(14)6-11(10)18-2)12(13(15)16)7-3-4-7/h5-7,12H,3-4H2,1-2H3,(H,15,16)
InChIKeyIRNNFTZCZDGBBC-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.04
Rot. Bonds5

About 2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid

2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid (PubChem CID 175668604) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid
PubChem CID175668604
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid
SMILESCOc1cc(Br)c(C(C(=O)O)C2CC2)cc1OC
InChIInChI=1S/C13H15BrO4/c1-17-10-5-8(9(14)6-11(10)18-2)12(13(15)16)7-3-4-7/h5-7,12H,3-4H2,1-2H3,(H,15,16)
InChIKeyIRNNFTZCZDGBBC-UHFFFAOYSA-N
XLogP3.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid 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

(2-bromo-4,5-dimethoxyphenyl)-cyclopropylmethanol
CID 61087765
2-(2-bromo-5-methoxyphenyl)-2-cyclopropylacetic acid
CID 175669181
2-(2-bromo-4,5-difluorophenyl)-2-cyclopropylacetic acid
CID 175669167
2-cyclopentyl-2-(2-methoxy-4,5-dimethylphenyl)acetic acid
CID 82485629
2-(5-chloro-2-methoxy-4-methylphenyl)-2-cyclopropylacetic acid
CID 82482100
2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid
CID 63705069
2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid
CID 61024269
2-cyclopropyl-2-(4-methoxy-2,3,5-trimethylphenyl)acetic acid
CID 82480271
2-cyclopropyl-2-(4-methoxy-2-methylphenyl)acetic acid
CID 175669177
2-cyclopropyl-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 83838639
2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid
CID 83223781
(2-bromo-4,5-dimethoxyphenyl)-cyclohexylmethanamine
CID 43118233

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid (CID 175668604) is 2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid is COc1cc(Br)c(C(C(=O)O)C2CC2)cc1OC.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid?
The InChIKey is IRNNFTZCZDGBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-17-10-5-8(9(14)6-11(10)18-2)12(13(15)16)7-3-4-7/h5-7,12H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid?
2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid has a molecular weight of 315.16 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid is sourced from PubChem (CID 175668604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).