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2-[4-[(2,4-Dimethoxyphenyl)[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Methyl]Phenoxy]Acetic Acid
CAS: 126828-35-1 | C32H29NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126828-35-1
Molecular Formula:
C32H29NO7
Molecular Mass:
539.58 g/mol
Names and Synonyms:
2-[4-[(2,4-Dimethoxyphenyl)[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Methyl]Phenoxy]Acetic Acid
Acetic acid, 2-[4-[(2,4-dimethoxyphenyl)[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]methyl]phenoxy]-
Acetic acid, [4-[(2,4-dimethoxyphenyl)[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]methyl]phenoxy]-
2-[4-[(2,4-Dimethoxyphenyl)[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]methyl]phenoxy]acetic acid
FMOC-AM
Fmoc-Knorr
Fmoc-Knorr-Linker
Fmoc-Rink linker
2-(4-(((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)(2,4-dimethoxyphenyl)methyl)phenoxy)acetic acid
Identifiers:
SMILES:
COc1ccc(C(N=C(O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)O)cc2)c(OC)c1
InChI:
InChI=1S/C32H29NO7/c1-37-22-15-16-27(29(17-22)38-2)31(20-11-13-21(14-12-20)39-19-30(34)35)33-32(36)40-18-28-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28/h3-17,28,31H,18-19H2,1-2H3,(H,33,36)(H,34,35)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 539.58 g/mol | CAS Common Chemistry |
| 539.5840000000003 g/mol | RDKit | |
| 539.1944022679999 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C4=CC=C(OCC(=O)O)C=C4)C5=CC=C(OC)C=C5OC | CAS Common Chemistry |
| InChI | InChI=1S/C32H29NO7/c1-37-22-15-16-27(29(17-22)38-2)31(20-11-13-21(14-12-20)39-19-30(34)35)33-32(36)40-18-28-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28/h3-17,28,31H,18-19H2,1-2H3,(H,33,36)(H,34,35) | CAS Common Chemistry |
| InChI Key | InChIKey=UPMGJEMWPQOACJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[4-[(2,4-Dimethoxyphenyl)[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]methyl]phenoxy]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 106.81 Ų | RDKit |
| LogP | 5.999700000000006 | RDKit |
| Molar Refractivity | 150.69859999999977 | RDKit |
