3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate

C22H26O7 — CID 172914213

IUPAC3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCOc1cc(CCCOC(=O)CCc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C22H26O7/c1-24-19-12-16(13-20(25-2)22(19)26-3)5-4-10-27-21(23)9-7-15-6-8-17-18(11-15)29-14-28-17/h6,8,11-13H,4-5,7,9-10,14H2,1-3H3
InChIKeyFSXOOJMBNVRAAB-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.55
Rot. Bonds10

About 3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate

3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 172914213) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID172914213
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCOc1cc(CCCOC(=O)CCc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C22H26O7/c1-24-19-12-16(13-20(25-2)22(19)26-3)5-4-10-27-21(23)9-7-15-6-8-17-18(11-15)29-14-28-17/h6,8,11-13H,4-5,7,9-10,14H2,1-3H3
InChIKeyFSXOOJMBNVRAAB-UHFFFAOYSA-N
XLogP3.55
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate 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-(4-methoxyphenyl)propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 11292180
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113095660
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013673
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate
CID 91715105
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one
CID 14261270
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109022696
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine
CID 67523846

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate (CID 172914213) is 3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate is COc1cc(CCCOC(=O)CCc2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is FSXOOJMBNVRAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-24-19-12-16(13-20(25-2)22(19)26-3)5-4-10-27-21(23)9-7-15-6-8-17-18(11-15)29-14-28-17/h6,8,11-13H,4-5,7,9-10,14H2,1-3H3.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate?
3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 402.44 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 172914213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).