2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid

C12H15BrO3 — CID 103984138

IUPAC2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
SMILESCCOCC(Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C12H15BrO3/c1-2-16-8-10(12(14)15)7-9-5-3-4-6-11(9)13/h3-6,10H,2,7-8H2,1H3,(H,14,15)
InChIKeyDJEMWQRTIRKNMJ-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.73
Rot. Bonds6

About 2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid

2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid (PubChem CID 103984138) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
PubChem CID103984138
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
SMILESCCOCC(Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C12H15BrO3/c1-2-16-8-10(12(14)15)7-9-5-3-4-6-11(9)13/h3-6,10H,2,7-8H2,1H3,(H,14,15)
InChIKeyDJEMWQRTIRKNMJ-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2-bromophenyl)methyl]-3-ethoxypropanoic 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-[(2-bromophenyl)methyl]-4-methylhexanoic acid
CID 63401905
2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484392
2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid
CID 107263651
2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride
CID 67084816
(Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid
CID 106439362
(2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid
CID 119370013
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156757857
ethyl 2-amino-3-(2-bromophenyl)propanoate
CID 3302448
2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793232
2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid
CID 103984127
2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
CID 105404757
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid (CID 103984138) is 2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid is CCOCC(Cc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid?
The InChIKey is DJEMWQRTIRKNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-2-16-8-10(12(14)15)7-9-5-3-4-6-11(9)13/h3-6,10H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid?
2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid has a molecular weight of 287.15 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 103984138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).