2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid

C20H22O4 — CID 82140112

IUPAC2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(CC(C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22O4/c1-20(2,3)15-7-4-13(5-8-15)10-16(19(21)22)14-6-9-17-18(11-14)24-12-23-17/h4-9,11,16H,10,12H2,1-3H3,(H,21,22)
InChIKeyCLVQGIDKXBNOCT-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.12
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid

2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid (PubChem CID 82140112) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
PubChem CID82140112
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(CC(C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22O4/c1-20(2,3)15-7-4-13(5-8-15)10-16(19(21)22)14-6-9-17-18(11-14)24-12-23-17/h4-9,11,16H,10,12H2,1-3H3,(H,21,22)
InChIKeyCLVQGIDKXBNOCT-UHFFFAOYSA-N
XLogP4.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 91665097
2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)propanoic acid
CID 82139562
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106
2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 112720724
2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953700
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid
CID 82139896

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid (CID 82140112) is 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid is CC(C)(C)c1ccc(CC(C(=O)O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid?
The InChIKey is CLVQGIDKXBNOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-20(2,3)15-7-4-13(5-8-15)10-16(19(21)22)14-6-9-17-18(11-14)24-12-23-17/h4-9,11,16H,10,12H2,1-3H3,(H,21,22).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid?
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid has a molecular weight of 326.39 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid is sourced from PubChem (CID 82140112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).