2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid

C22H28O3 — CID 67490583

IUPAC2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(CC(C(=O)O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28O3/c1-5-14-25-19-12-6-16(7-13-19)15-20(21(23)24)17-8-10-18(11-9-17)22(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,23,24)
InChIKeyHVXRHRZNJZCHSV-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.18
Rot. Bonds7

About 2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid

2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid (PubChem CID 67490583) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid
PubChem CID67490583
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(CC(C(=O)O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28O3/c1-5-14-25-19-12-6-16(7-13-19)15-20(21(23)24)17-8-10-18(11-9-17)22(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,23,24)
InChIKeyHVXRHRZNJZCHSV-UHFFFAOYSA-N
XLogP5.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 82141249
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
2-(4-ethylphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951471
3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid
CID 83950412
2-chloro-2-(4-propoxyphenyl)acetic acid
CID 82288302
2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951463
(2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544242
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
CID 125032808

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid (CID 67490583) is 2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid is CCCOc1ccc(CC(C(=O)O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid?
The InChIKey is HVXRHRZNJZCHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-5-14-25-19-12-6-16(7-13-19)15-20(21(23)24)17-8-10-18(11-9-17)22(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,23,24).
What are the key properties of 2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid?
2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid has a molecular weight of 340.46 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 67490583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).