Back to Search
Bifendate
CAS: 73536-69-3 | C20H18O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73536-69-3
Molecular Formula:
C20H18O10
Molecular Mass:
418.35 g/mol
Names and Synonyms:
Bifendate
[4,4′-Bi-1,3-benzodioxole]-5,5′-dicarboxylic acid, 7,7′-dimethoxy-, 5,5′-dimethyl ester
[4,4′-Bi-1,3-benzodioxole]-5,5′-dicarboxylic acid, 7,7′-dimethoxy-, dimethyl ester
Bifendate
DDB
Dimethyl 4,4′-dimethoxy-5,6,5′,6′-di(methylenedioxy)biphenyl-2,2′-dicarboxylate
DDB (pharmaceutical)
α-DDB
Dimethyl dicarboxylate biphenyl
Diphenyl dimethyl bicarboxylate
Bifendatatum
Identifiers:
SMILES:
COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2
InChI:
InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3
Key Properties
Melting Point
179-181 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.35 g/mol | CAS Common Chemistry |
| 418.35400000000027 g/mol | RDKit | |
| 418.0899967759999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(OC)C=2OCOC2C1C3=C4OCOC4=C(OC)C=C3C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JMZOMFYRADAWOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-181 °C | CAS Common Chemistry |
| Name | Bifendate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.98000000000002 Ų | RDKit |
| LogP | 2.4014000000000006 | RDKit |
| Molar Refractivity | 99.90700000000005 | RDKit |
