2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid

C18H18O4 — CID 82139896

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1CC(C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18O4/c1-12-4-2-3-5-13(12)10-15(18(19)20)14-6-7-16-17(11-14)22-9-8-21-16/h2-7,11,15H,8-10H2,1H3,(H,19,20)
InChIKeyMKPMONXBYIPKMR-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.18
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid (PubChem CID 82139896) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid
PubChem CID82139896
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1CC(C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18O4/c1-12-4-2-3-5-13(12)10-15(18(19)20)14-6-7-16-17(11-14)22-9-8-21-16/h2-7,11,15H,8-10H2,1H3,(H,19,20)
InChIKeyMKPMONXBYIPKMR-UHFFFAOYSA-N
XLogP3.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)ethanol
CID 61088239
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)propanoic acid
CID 83951389
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-(2,4,6-trimethylphenyl)propanoic acid
CID 91665097
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile
CID 82139922
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 51177669
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
CID 82140112
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 18129431
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-(2-methylphenyl)propanamide
CID 110752841
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345
2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)propanoic acid
CID 82139562

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid (CID 82139896) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid is Cc1ccccc1CC(C(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid?
The InChIKey is MKPMONXBYIPKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-12-4-2-3-5-13(12)10-15(18(19)20)14-6-7-16-17(11-14)22-9-8-21-16/h2-7,11,15H,8-10H2,1H3,(H,19,20).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 82139896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).