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Molecule
7,7-Bis[4-(Diethylamino)-2-Ethoxyphenyl]Furo[3,4-B]Pyridin-5(7H)-One
CAS: 132467-74-4 · C31H39N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132467-74-4
- Molecular Formula
- C31H39N3O4
- Molecular Mass
- 517.67 g/mol
Identifiers
CAS Registry Number
132467-74-4
SMILES
CCOc1cc(N(CC)CC)ccc1C1(c2ccc(N(CC)CC)cc2OCC)OC(=O)c2cccnc21
InChI Key
SKVLHBJJOXTLKQ-UHFFFAOYSA-N
InChI
InChI=1S/C31H39N3O4/c1-7-33(8-2)22-15-17-25(27(20-22)36-11-5)31(29-24(30(35)38-31)14-13-19-32-29)26-18-16-23(34(9-3)10-4)21-28(26)37-12-6/h13-21H,7-12H2,1-6H3
Names and Synonyms
- 7,7-Bis[4-(Diethylamino)-2-Ethoxyphenyl]Furo[3,4-B]Pyridin-5(7H)-One Synonym
- Furo[3,4-b]pyridin-5(7H)-one, 7,7-bis[4-(diethylamino)-2-ethoxyphenyl]- Synonym
- 7,7-Bis[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-b]pyridin-5(7H)-one Synonym
- 3,3-Bi(4-diethylamino-2-ethoxyphenyl)-4-azaphthalide Synonym
- 3,3-Bis(4-diethylamino-2-ethoxyphenyl)-4-azaphthalide Synonym
- 3,3-Bis(2-ethoxy-4-diethylaminophenyl)-4-azaphthalide Synonym
- GN 2 Synonym
- Mitsui GN 2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 517.67 g/mol | CAS Common Chemistry |
| 517.6700000000003 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C2=NC=CC=C12)(C3=CC=C(C=C3OCC)N(CC)CC)C4=CC=C(C=C4OCC)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C31H39N3O4/c1-7-33(8-2)22-15-17-25(27(20-22)36-11-5)31(29-24(30(35)38-31)14-13-19-32-29)26-18-16-23(34(9-3)10-4)21-28(26)37-12-6/h13-21H,7-12H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SKVLHBJJOXTLKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7,7-Bis[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-b]pyridin-5(7H)-one | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 64.13 Ų | RDKit |
| 63.14 Ų | chempirical lib | |
| LogP | 6.033700000000007 | RDKit |
| 6.0337 | RDKit | |
| 5.67 | chempirical lib | |
| Molar Refractivity | 151.87849999999975 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4194 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 517.2940567279999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 517.67 g/mol. Edit any field — others recompute live.
