Back to Search
Molecule
2-[[5-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-10,11-Dihydro-5H-Dibenzo[A,D]Cyclohepten-2-Yl]Oxy]Acetic Acid
CAS: 212783-75-0 · C32H27NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 212783-75-0
- Molecular Formula
- C32H27NO5
- Molecular Mass
- 505.57 g/mol
Identifiers
CAS Registry Number
212783-75-0
SMILES
O=C(O)COc1ccc2c(c1)CCc1ccccc1C2N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
XHOBPBDZGGKEOX-UHFFFAOYSA-N
InChI
InChI=1S/C32H27NO5/c34-30(35)19-37-22-15-16-24-21(17-22)14-13-20-7-1-2-8-23(20)31(24)33-32(36)38-18-29-27-11-5-3-9-25(27)26-10-4-6-12-28(26)29/h1-12,15-17,29,31H,13-14,18-19H2,(H,33,36)(H,34,35)
Names and Synonyms
- 2-[[5-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-10,11-Dihydro-5H-Dibenzo[A,D]Cyclohepten-2-Yl]Oxy]Acetic Acid Synonym
- Acetic acid, 2-[[5-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-2-yl]oxy]- Synonym
- Acetic acid, [[5-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-2-yl]oxy]- Synonym
- 2-[[5-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-2-yl]oxy]acetic acid Synonym
- 2-((5-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)oxy)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 505.57 g/mol | CAS Common Chemistry |
| 505.5700000000002 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC4C=5C=CC=CC5CCC6=CC(OCC(=O)O)=CC=C64 | CAS Common Chemistry |
| InChI | InChI=1S/C32H27NO5/c34-30(35)19-37-22-15-16-24-21(17-22)14-13-20-7-1-2-8-23(20)31(24)33-32(36)38-18-29-27-11-5-3-9-25(27)26-10-4-6-12-28(26)29/h1-12,15-17,29,31H,13-14,18-19H2,(H,33,36)(H,34,35) | CAS Common Chemistry |
| InChI Key | InChIKey=XHOBPBDZGGKEOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[5-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-2-yl]oxy]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 6.0811000000000055 | RDKit |
| 6.0811 | RDKit | |
| Molar Refractivity | 145.0025999999998 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 505.18892296399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 505.57 g/mol. Edit any field — others recompute live.
