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Molecule
1,3-Dihydro-3,3-Bis(4-Hydroxy-3-Methylphenyl)-2H-Indol-2-One
CAS: 47465-97-4 · C22H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 47465-97-4
- Molecular Formula
- C22H19NO3
- Molecular Mass
- 345.40 g/mol
Identifiers
CAS Registry Number
47465-97-4
SMILES
Cc1cc(C2(c3ccc(O)c(C)c3)C(O)=Nc3ccccc32)ccc1O
InChI Key
ZEKCYPANSOJWDH-UHFFFAOYSA-N
InChI
InChI=1S/C22H19NO3/c1-13-11-15(7-9-19(13)24)22(16-8-10-20(25)14(2)12-16)17-5-3-4-6-18(17)23-21(22)26/h3-12,24-25H,1-2H3,(H,23,26)
Names and Synonyms
- 1,3-Dihydro-3,3-Bis(4-Hydroxy-3-Methylphenyl)-2H-Indol-2-One Synonym
- 2H-Indol-2-one, 1,3-dihydro-3,3-bis(4-hydroxy-3-methylphenyl)- Synonym
- 1,3-Dihydro-3,3-bis(4-hydroxy-3-methylphenyl)-2H-indol-2-one Synonym
- 3,3-Bis-(3-methyl-4-hydroxyphenyl)-2-oxo-2,3-dihydroindole Synonym
- 3,3-Bis(3-methyl-4-hydroxyphenyl)indoline-2-on Synonym
- 3,3-Bis-(4-hydroxy-3-methyl-phenyl)-1,3-dihydro-indol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.40 g/mol | CAS Common Chemistry |
| 345.3980000000001 g/mol | RDKit | |
| 345.398 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2C1(C3=CC=C(O)C(=C3)C)C4=CC=C(O)C(=C4)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H19NO3/c1-13-11-15(7-9-19(13)24)22(16-8-10-20(25)14(2)12-16)17-5-3-4-6-18(17)23-21(22)26/h3-12,24-25H,1-2H3,(H,23,26) | CAS Common Chemistry |
| InChI Key | InChIKey=ZEKCYPANSOJWDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dihydro-3,3-bis(4-hydroxy-3-methylphenyl)-2H-indol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 73.05 Ų | RDKit |
| LogP | 4.650640000000004 | RDKit |
| 4.6506 | RDKit | |
| Molar Refractivity | 101.73540000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 345.136493468 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 |
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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 = 345.40 g/mol. Edit any field — others recompute live.
