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Molecule
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
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Basic Information
- CAS Registry Number
- 102121-60-8
- Molecular Formula
- C22H25NO3
- Molecular Mass
- 351.45 g/mol
Identifiers
CAS Registry Number
102121-60-8
SMILES
CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChI Key
SZWKGOZKRMMLAJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-[[(5,6,7,8-Tetrahydro-5,5,8,8-Tetramethyl-2-Naphthalenyl)Carbonyl]Amino]Benzoic Acid Systematic Name
- Benzoic acid, 4-[[(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl]amino]- Synonym
- 4-[[(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl]amino]benzoic acid Synonym
- Am 580 Synonym
- Ro 40-6055 Synonym
- CD 336 Synonym
- NSC 608001 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.45 g/mol | CAS Common Chemistry |
| 351.4460000000001 g/mol | RDKit | |
| 351.446 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 |
| 4.9861 | RDKit | |
| Molar Refractivity | 103.08250000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 351.18344366 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 351.45 g/mol. Edit any field — others recompute live.
