2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid

C18H20O3 — CID 79422266

IUPAC2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
SMILESCOc1ccccc1CC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C18H20O3/c1-21-17-10-6-5-9-15(17)13-16(18(19)20)12-11-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,19,20)
InChIKeyWBYBOUQBNDSILJ-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.57
Rot. Bonds7

About 2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid

2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid (PubChem CID 79422266) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
PubChem CID79422266
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
SMILESCOc1ccccc1CC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C18H20O3/c1-21-17-10-6-5-9-15(17)13-16(18(19)20)12-11-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,19,20)
InChIKeyWBYBOUQBNDSILJ-UHFFFAOYSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-hydroxy-2-[(2-methoxyphenyl)methyl]butanoic acid
CID 79419076
5-methoxy-2-[(2-methoxyphenyl)methyl]-5-methylhexanoic acid
CID 103034779
1-(2-methoxyphenyl)-5-phenylpentan-2-ol
CID 62606153
2-[(2-methoxyphenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60794367
4-hydroxy-2-[(2-methoxyphenyl)methyl]-4-methylhexanoic acid
CID 114495157
2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533146
2-(2-methoxyphenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240977
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104795873
(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 124707867
2-[(2-chlorophenyl)methyl]-5-phenylpentanoic acid
CID 63402472
2-(aminomethyl)-3-(2-methoxyphenyl)-N-methylpropanamide
CID 62096110

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid (CID 79422266) is 2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid is COc1ccccc1CC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid?
The InChIKey is WBYBOUQBNDSILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-21-17-10-6-5-9-15(17)13-16(18(19)20)12-11-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,19,20).
What are the key properties of 2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid?
2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid is sourced from PubChem (CID 79422266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).