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Chemical ID: 4569622
Chemical ID:
4569622
Name [?]:
3-(4-isopropoxyphenyl)-N-[(4-isopropoxyphenyl)methyl]-3-(2-methoxyphenyl)-propanamide
SMILES [?]:
CC(C)Oc1ccc(cc1)CNC(=O)CC(c2ccc(cc2)OC(C)C)c3ccccc3OC
InChi [?]:
InChI=1/C29H35NO4/c1-20(2)33-24-14-10-22(11-15-24)19-30-29(31)18-27(26-8-6-7-9-28(26)32-5)23-12-16-25(17-13-23)34-21(3)4/h6-17,20-21,27H,18-19H2,1-5H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,3,25,26,34,29,30,28,31,7,9,18,22,6,10,19,21,15,11,2,24,8,17,5,20,27,16,32,13,12,14,33,4,23/E:(1,2)(3,4)(10,11)(12,13)(14,15)(16,17)/rA:34cCCCOCCCCCCCNCOCCCCCCCCOCCCCCCCCCOC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;s24;s16;s27;d28;s29;d30;d27s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H35NO4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4173 |
Area: | 745.61 |
Solvation: | -6.223 |
Coulombic: | -45.0341 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 461.593 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.12 |
LogP (Chemaxon): | 5.53 |
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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