2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid

C19H20O4 — CID 91665097

IUPAC2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(CC(C(=O)O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H20O4/c1-11-6-12(2)15(13(3)7-11)9-16(19(20)21)14-4-5-17-18(8-14)23-10-22-17/h4-8,16H,9-10H2,1-3H3,(H,20,21)
InChIKeyZDFPWFMEVLBMDV-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.75
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid

2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid (PubChem CID 91665097) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
PubChem CID91665097
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(CC(C(=O)O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H20O4/c1-11-6-12(2)15(13(3)7-11)9-16(19(20)21)14-4-5-17-18(8-14)23-10-22-17/h4-8,16H,9-10H2,1-3H3,(H,20,21)
InChIKeyZDFPWFMEVLBMDV-UHFFFAOYSA-N
XLogP3.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid
CID 82139896
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-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)propanoic acid
CID 82139562
2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953700
2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 112720724
2-(3-methoxyphenyl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 82141396
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 84984720

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid (CID 91665097) is 2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid is Cc1cc(C)c(CC(C(=O)O)c2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid?
The InChIKey is ZDFPWFMEVLBMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-11-6-12(2)15(13(3)7-11)9-16(19(20)21)14-4-5-17-18(8-14)23-10-22-17/h4-8,16H,9-10H2,1-3H3,(H,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid?
2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.75, 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-(2,4,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 91665097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).