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Molecule
Neobavaisoflavone
CAS: 41060-15-5 · C20H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41060-15-5
- Molecular Formula
- C20H18O4
- Molecular Mass
- 322.36 g/mol
Identifiers
CAS Registry Number
41060-15-5
SMILES
CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O
InChI Key
OBGPEBYHGIUFBN-UHFFFAOYSA-N
InChI
InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3
Names and Synonyms
- Neobavaisoflavone Common Name
- 4H-1-Benzopyran-4-one, 7-hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]- Synonym
- 4H-1-Benzopyran-4-one, 7-hydroxy-3-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]- Synonym
- 7-Hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one Synonym
- Neobavaisoflavone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.36 g/mol | CAS Common Chemistry |
| 322.36000000000007 g/mol | RDKit | |
| 352.275 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OBGPEBYHGIUFBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-191 °C | CAS Common Chemistry |
| Name | Neobavaisoflavone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.67 Ų | RDKit |
| LogP | 4.379900000000005 | RDKit |
| 4.3799 | RDKit | |
| Molar Refractivity | 94.3846 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 322.12050905599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 322.36 g/mol. Edit any field — others recompute live.
