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Chemical ID: 6473520
Chemical ID:
6473520
Name [?]:
N-[4-(1-adamantyl)phenyl]-2-(4-formyl-2-methoxy-phenoxy)-acetamide
SMILES [?]:
COc1cc(ccc1OCC(=O)Nc2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C=O
InChi [?]:
InChI=1/C26H29NO4/c1-30-24-11-17(15-28)2-7-23(24)31-16-25(29)27-22-5-3-21(4-6-22)26-12-18-8-19(13-26)10-20(9-18)14-26/h2-7,11,15,18-20H,8-10,12-14,16H2,1H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,6,16,18,15,19,7,23,26,28,4,25,21,29,30,10,5,24,22,27,17,14,8,3,11,20,13,31,12,2,9/E:(3,4)(5,6)(8,9,10)(12,13,14)(18,19,20)/rA:31nCOCCCCCCOCCONCCCCCCCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s22;s23;s20s24;s24;s26;s22s27;s20s27;s5;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29NO4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.20656 |
Area: | 643.167 |
Solvation: | -7.87261 |
Coulombic: | -42.0047 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 419.513 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.99 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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