2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid

C19H22O3 — CID 82136541

IUPAC2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid
SMILESCc1cc(C)c(OCCC(C(=O)O)c2ccccc2)c(C)c1
InChIInChI=1S/C19H22O3/c1-13-11-14(2)18(15(3)12-13)22-10-9-17(19(20)21)16-7-5-4-6-8-16/h4-8,11-12,17H,9-10H2,1-3H3,(H,20,21)
InChIKeySMDWCXHUPYGLCZ-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.25
Rot. Bonds6

About 2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid

2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid (PubChem CID 82136541) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid.

Molecular Properties

Compound Name2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid
PubChem CID82136541
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid
SMILESCc1cc(C)c(OCCC(C(=O)O)c2ccccc2)c(C)c1
InChIInChI=1S/C19H22O3/c1-13-11-14(2)18(15(3)12-13)22-10-9-17(19(20)21)16-7-5-4-6-8-16/h4-8,11-12,17H,9-10H2,1-3H3,(H,20,21)
InChIKeySMDWCXHUPYGLCZ-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate
CID 59749621
ethyl 2-amino-4-(2,4,6-trimethylphenoxy)butanoate
CID 63039988
(2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid
CID 40808566
(2R)-2-(4-methylphenyl)-4-phenylbutanoic acid
CID 94724465
3-(2,6-dimethylphenoxy)-1-phenylpropan-1-ol
CID 116693276
2-(3-methylphenyl)-4-phenylbutanoic acid
CID 79436887
(2R)-2-phenyl-4-(3-propan-2-ylphenyl)butanoic acid
CID 125466189
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
CID 79436322
2-phenyl-3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]propanoic acid
CID 120528796
2-(3-fluorophenyl)-4-(2-methoxyphenoxy)butanoic acid
CID 82136686
1-amino-4-(2,4,6-trimethylphenoxy)butan-2-ol
CID 64821908

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid?
The IUPAC name of 2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid (CID 82136541) is 2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid.
What is the SMILES notation for 2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid?
The canonical SMILES for 2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid is Cc1cc(C)c(OCCC(C(=O)O)c2ccccc2)c(C)c1.
What is the InChIKey of 2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid?
The InChIKey is SMDWCXHUPYGLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-13-11-14(2)18(15(3)12-13)22-10-9-17(19(20)21)16-7-5-4-6-8-16/h4-8,11-12,17H,9-10H2,1-3H3,(H,20,21).
What are the key properties of 2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid?
2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid has a molecular weight of 298.38 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid is sourced from PubChem (CID 82136541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).