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4-[[(5,6,7,8-Tetrahydro-5,5,8,8-Tetramethyl-2-Naphthalenyl)Carbonyl]Amino]Benzoic Acid
CAS: 102121-60-8 | C22H25NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102121-60-8
Molecular Formula:
C22H25NO3
Molecular Mass:
351.45 g/mol
Names and Synonyms:
4-[[(5,6,7,8-Tetrahydro-5,5,8,8-Tetramethyl-2-Naphthalenyl)Carbonyl]Amino]Benzoic Acid
Benzoic acid, 4-[[(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl]amino]-
4-[[(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl]amino]benzoic acid
Am 580
Ro 40-6055
CD 336
NSC 608001
Identifiers:
SMILES:
CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChI:
InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
Key Properties
Melting Point
233-235 °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 | 351.45 g/mol | CAS Common Chemistry |
| 351.4460000000001 g/mol | RDKit | |
| 351.18344366 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)NC(=O)C2=CC=C3C(=C2)C(C)(C)CCC3(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=SZWKGOZKRMMLAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233-235 °C | CAS Common Chemistry |
| Name | 4-[[(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl]amino]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.4 Ų | RDKit |
| LogP | 4.986100000000004 | RDKit |
| Molar Refractivity | 103.08250000000004 | RDKit |
