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Chemical ID: 4953163
Chemical ID:
4953163
Name [?]:
3-(3-dibutylaminopropyl)-3-phenyl-benzofuran-2-one
SMILES [?]:
CCCCN(CCCC)CCCC1(c2ccccc2OC1=O)c3ccccc3
InChi [?]:
InChI=1/C25H33NO2/c1-3-5-18-26(19-6-4-2)20-12-17-25(21-13-8-7-9-14-21)22-15-10-11-16-23(22)28-24(25)27/h7-11,13-16H,3-6,12,17-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,2,8,3,7,26,25,27,16,17,11,24,28,15,18,12,4,6,10,23,14,19,21,13,5,22,20/E:(1,2)(3,4)(5,6)(8,9)(13,14)(18,19)/rA:28cCCCCNCCCCCCCCCCCCCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s13s20;d21;s13;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H33NO2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8222 |
Area: | 654.505 |
Solvation: | -2.54039 |
Coulombic: | -28.3967 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 379.535 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.54 |
LogP (Chemaxon): | 6.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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