2-benzyl-3-(3-methylphenoxy)propanoic acid

C17H18O3 — CID 117241645

IUPAC2-benzyl-3-(3-methylphenoxy)propanoic acid
SMILESCc1cccc(OCC(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H18O3/c1-13-6-5-9-16(10-13)20-12-15(17(18)19)11-14-7-3-2-4-8-14/h2-10,15H,11-12H2,1H3,(H,18,19)
InChIKeyZMBSBUNFVWKOOP-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.32
Rot. Bonds6

About 2-benzyl-3-(3-methylphenoxy)propanoic acid

2-benzyl-3-(3-methylphenoxy)propanoic acid (PubChem CID 117241645) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-benzyl-3-(3-methylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-(3-methylphenoxy)propanoic acid
PubChem CID117241645
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name2-benzyl-3-(3-methylphenoxy)propanoic acid
SMILESCc1cccc(OCC(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H18O3/c1-13-6-5-9-16(10-13)20-12-15(17(18)19)11-14-7-3-2-4-8-14/h2-10,15H,11-12H2,1H3,(H,18,19)
InChIKeyZMBSBUNFVWKOOP-UHFFFAOYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid
CID 117242159
2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid
CID 119233945
3-(3-methylphenoxy)-2-pyridin-2-ylpropanoic acid
CID 117241497
methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
CID 117242158
2-(2-chlorophenyl)-3-(3-methylphenoxy)propanoic acid
CID 117244362
2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 5044252
benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate
CID 23134052
2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid
CID 119243175
2-cyclobutyl-3-(3-methylphenoxy)propanoic acid
CID 117245719
(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100535647
1-benzyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]urea
CID 110904579
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
CID 174135595

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-methylphenoxy)propanoic acid?
The IUPAC name of 2-benzyl-3-(3-methylphenoxy)propanoic acid (CID 117241645) is 2-benzyl-3-(3-methylphenoxy)propanoic acid.
What is the SMILES notation for 2-benzyl-3-(3-methylphenoxy)propanoic acid?
The canonical SMILES for 2-benzyl-3-(3-methylphenoxy)propanoic acid is Cc1cccc(OCC(Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-benzyl-3-(3-methylphenoxy)propanoic acid?
The InChIKey is ZMBSBUNFVWKOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-13-6-5-9-16(10-13)20-12-15(17(18)19)11-14-7-3-2-4-8-14/h2-10,15H,11-12H2,1H3,(H,18,19).
What are the key properties of 2-benzyl-3-(3-methylphenoxy)propanoic acid?
2-benzyl-3-(3-methylphenoxy)propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-methylphenoxy)propanoic acid is sourced from PubChem (CID 117241645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).