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

C18H18O6 — CID 82140683

IUPAC3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(Cc2ccc3c(c2)OCO3)C(=O)O)c(OC)c1
InChIInChI=1S/C18H18O6/c1-21-12-4-5-13(16(9-12)22-2)14(18(19)20)7-11-3-6-15-17(8-11)24-10-23-15/h3-6,8-9,14H,7,10H2,1-2H3,(H,19,20)
InChIKeyIRBQMDRPFJZWBL-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.84
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid (PubChem CID 82140683) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid
PubChem CID82140683
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(Cc2ccc3c(c2)OCO3)C(=O)O)c(OC)c1
InChIInChI=1S/C18H18O6/c1-21-12-4-5-13(16(9-12)22-2)14(18(19)20)7-11-3-6-15-17(8-11)24-10-23-15/h3-6,8-9,14H,7,10H2,1-2H3,(H,19,20)
InChIKeyIRBQMDRPFJZWBL-UHFFFAOYSA-N
XLogP2.84
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic 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

2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623
3-(3-hydroxy-4-methoxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 83950554
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]cyclohexanecarboxamide
CID 46286311
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286241
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 102322865

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid (CID 82140683) is 3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid is COc1ccc(C(Cc2ccc3c(c2)OCO3)C(=O)O)c(OC)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid?
The InChIKey is IRBQMDRPFJZWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-21-12-4-5-13(16(9-12)22-2)14(18(19)20)7-11-3-6-15-17(8-11)24-10-23-15/h3-6,8-9,14H,7,10H2,1-2H3,(H,19,20).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid?
3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid has a molecular weight of 330.34 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 82140683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).