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Chemical ID: 6914724
Chemical ID:
6914724
Name [?]:
[4-(1-hydroxy-2-tert-butylamino-ethyl)-2-(4-methylbenzoyl)oxy-phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)c3ccc(cc3)C)C(CNC(C)(C)C)O
InChi [?]:
InChI=1/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,26,31,32,33,3,7,22,24,4,6,21,25,13,12,15,28,2,23,5,20,14,27,11,16,8,18,30,29,34,9,19,10,17/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)/rA:34cCCCCCCCCOOCCCCCCOCOCCCCCCCCCNCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;s14;s27;s28;s29;s30;s30;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31NO5 |
All Atoms: | 65 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.8413 |
Area: | 738.354 |
Solvation: | -3.61753 |
Coulombic: | -69.0312 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 461.549 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.84 |
LogP (Chemaxon): | 5.43 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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