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Chemical ID: 6502868
Chemical ID:
6502868
Name [?]:
butyl 4-[2-[4-(1-methyl-1-phenyl-ethyl)phenoxy]acetyl]aminobenzoate
SMILES [?]:
CCCCOC(=O)c1ccc(cc1)NC(=O)COc2ccc(cc2)C(C)(C)c3ccccc3
InChi [?]:
InChI=1/C28H31NO4/c1-4-5-19-32-27(31)21-11-15-24(16-12-21)29-26(30)20-33-25-17-13-23(14-18-25)28(2,3)22-9-7-6-8-10-22/h6-18H,4-5,19-20H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,26,27,2,3,31,30,32,29,33,9,13,21,23,10,12,20,24,4,17,8,28,22,11,19,15,6,25,14,16,7,5,18/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:33nCCCCOCOCCCCCCNCOCOCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31NO4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4184 |
Area: | 739.513 |
Solvation: | -5.06938 |
Coulombic: | -51.6461 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 445.55 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.27 |
LogP (Chemaxon): | 6.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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