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Chemical ID: 4936761
Chemical ID:
4936761
Name [?]:
N-[2-(3,5-dibenzyloxyphenyl)ethyl]-3-(3,5-dihydroxyphenyl)-propanamide
SMILES [?]:
c1ccc(cc1)COc2cc(cc(c2)OCc3ccccc3)CCNC(=O)CCc4cc(cc(c4)O)O
InChi [?]:
InChI=1/C31H31NO5/c33-27-15-25(16-28(34)19-27)11-12-31(35)32-14-13-26-17-29(36-21-23-7-3-1-4-8-23)20-30(18-26)37-22-24-9-5-2-6-10-24/h1-10,15-20,33-34H,11-14,21-22H2,(H,32,35)
InChi Info:
AuxInfo=1/1/N:1,20,2,6,19,21,3,5,18,22,29,28,23,24,31,35,10,12,33,14,7,16,4,17,30,11,32,34,9,13,26,25,37,36,27,8,15/E:(1,2)(3,4,5,6)(7,8,9,10)(15,16)(17,18)(21,22)(23,24)(27,28)(29,30)(33,34)(36,37)/rA:37nCCCCCCCOCCCCCCOCCCCCCCCCNCOCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s16;s17;d18;s19;d20;d17s21;s11;s23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s34;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H31NO5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1022 |
Area: | 822.644 |
Solvation: | -7.46394 |
Coulombic: | -69.8689 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 497.582 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 5.71 |
LogP (Chemaxon): | 5.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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