2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid

C20H22O5 — CID 83953700

IUPAC2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
SMILESCC(C)COc1cccc(CC(C(=O)O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H22O5/c1-13(2)11-23-16-5-3-4-14(8-16)9-17(20(21)22)15-6-7-18-19(10-15)25-12-24-18/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,21,22)
InChIKeyUOBUSIRIFLROBA-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.86
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid

2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid (PubChem CID 83953700) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
PubChem CID83953700
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
SMILESCC(C)COc1cccc(CC(C(=O)O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H22O5/c1-13(2)11-23-16-5-3-4-14(8-16)9-17(20(21)22)15-6-7-18-19(10-15)25-12-24-18/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,21,22)
InChIKeyUOBUSIRIFLROBA-UHFFFAOYSA-N
XLogP3.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine
CID 83973950
2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953697
2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)propanoic acid
CID 82139562
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-tert-butylphenyl)propanoic acid
CID 82140112
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
potassium;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-(3-propoxyphenyl)propanamide;hydride
CID 173348454
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid (CID 83953700) is 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid is CC(C)COc1cccc(CC(C(=O)O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid?
The InChIKey is UOBUSIRIFLROBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-13(2)11-23-16-5-3-4-14(8-16)9-17(20(21)22)15-6-7-18-19(10-15)25-12-24-18/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid?
2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid has a molecular weight of 342.39 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 83953700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).