3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid

C13H16O5 — CID 117383596

IUPAC3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
SMILESCOc1cc(CC(C)C(=O)O)c2c(c1)OCCO2
InChIInChI=1S/C13H16O5/c1-8(13(14)15)5-9-6-10(16-2)7-11-12(9)18-4-3-17-11/h6-8H,3-5H2,1-2H3,(H,14,15)
InChIKeyIWKDWCNFGROVNC-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.73
Rot. Bonds4

About 3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid

3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid (PubChem CID 117383596) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
PubChem CID117383596
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
SMILESCOc1cc(CC(C)C(=O)O)c2c(c1)OCCO2
InChIInChI=1S/C13H16O5/c1-8(13(14)15)5-9-6-10(16-2)7-11-12(9)18-4-3-17-11/h6-8H,3-5H2,1-2H3,(H,14,15)
InChIKeyIWKDWCNFGROVNC-UHFFFAOYSA-N
XLogP1.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117428706
3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117378854
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117319788
3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid
CID 117349142
3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid
CID 117346912
2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117468767
2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117430623
3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid
CID 117442454
2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-1-ol
CID 117349268
3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117383604
1-[2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethyl]piperazine
CID 117446444

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid (CID 117383596) is 3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid is COc1cc(CC(C)C(=O)O)c2c(c1)OCCO2.
What is the InChIKey of 3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid?
The InChIKey is IWKDWCNFGROVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8(13(14)15)5-9-6-10(16-2)7-11-12(9)18-4-3-17-11/h6-8H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid?
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117383596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).