3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid

C13H17BrO3 — CID 67305906

IUPAC3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid
SMILESCCCOC(C)(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H17BrO3/c1-3-8-17-13(2,12(15)16)9-10-4-6-11(14)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyYFMRNDLIJOLDQO-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.26
Rot. Bonds6

About 3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid

3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid (PubChem CID 67305906) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid
PubChem CID67305906
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid
SMILESCCCOC(C)(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H17BrO3/c1-3-8-17-13(2,12(15)16)9-10-4-6-11(14)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyYFMRNDLIJOLDQO-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromophenyl)-2-methyl-2-propoxypropanoic 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

3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67305553
(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67304966
3-(4-bromophenyl)-2-(cyclopropylmethoxy)-2-methylpropanoic acid
CID 67304707
2-(2-methoxyethoxy)-2-methyl-3-phenylpropanoic acid
CID 114990567
2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid
CID 103377988
diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate
CID 15711983
2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 114992406
2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639410
2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 58354452
2-amino-2-[(4-bromophenyl)methyl]hexanoic acid
CID 175669821
[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate
CID 154708023
4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid
CID 82488625

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid (CID 67305906) is 3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid is CCCOC(C)(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid?
The InChIKey is YFMRNDLIJOLDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-3-8-17-13(2,12(15)16)9-10-4-6-11(14)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid?
3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid has a molecular weight of 301.18 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid is sourced from PubChem (CID 67305906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).