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Molecule
2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-Piperidinyl]-1-Oxobutyl]Phenyl]-2,2-Dimethylacetic Acid Methyl Ester
CAS: 154477-55-1 · C33H39NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 154477-55-1
- Molecular Formula
- C33H39NO4
- Molecular Mass
- 513.68 g/mol
Identifiers
CAS Registry Number
154477-55-1
SMILES
COC(=O)C(C)(C)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChI Key
PGQMZSGBFIPEKX-UHFFFAOYSA-N
InChI
InChI=1S/C33H39NO4/c1-32(2,31(36)38-3)26-18-16-25(17-19-26)30(35)15-10-22-34-23-20-29(21-24-34)33(37,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,37H,10,15,20-24H2,1-3H3
Names and Synonyms
- 2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-Piperidinyl]-1-Oxobutyl]Phenyl]-2,2-Dimethylacetic Acid Methyl Ester Synonym
- Benzeneacetic acid, 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethyl-, methyl ester Synonym
- Methyl 4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethylphenylacetate Synonym
- 2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester Synonym
- Methyl 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethylbenzeneacetate Synonym
- 4-[4-(4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethylbenzeneacetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 513.68 g/mol | CAS Common Chemistry |
| 513.6780000000002 g/mol | RDKit | |
| 513.678 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(O)(C=3C=CC=CC3)C=4C=CC=CC4)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C33H39NO4/c1-32(2,31(36)38-3)26-18-16-25(17-19-26)30(35)15-10-22-34-23-20-29(21-24-34)33(37,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,37H,10,15,20-24H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PGQMZSGBFIPEKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 5.748200000000006 | RDKit |
| 5.7482 | RDKit | |
| Molar Refractivity | 150.09529999999975 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3939 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 513.2879087279999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 513.68 g/mol. Edit any field — others recompute live.
