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Chemical ID: 4243179
Chemical ID:
4243179
Name [?]:
3-(3,4-dimethoxyphenyl)-1,5-diphenyl-pentane-1,5-dione
SMILES [?]:
COc1ccc(cc1OC)C(CC(=O)c2ccccc2)CC(=O)c3ccccc3
InChi [?]:
InChI=1/C25H24O4/c1-28-24-14-13-20(17-25(24)29-2)21(15-22(26)18-9-5-3-6-10-18)16-23(27)19-11-7-4-8-12-19/h3-14,17,21H,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,18,27,17,19,26,28,16,20,25,29,5,4,12,21,7,15,24,6,11,13,22,3,8,14,23,2,9/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)(18,19)(22,23)(26,27)/rA:29nCOCCCCCCOCCCCOCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s11;s21;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.02048 |
Area: | 629.547 |
Solvation: | -6.71818 |
Coulombic: | -32.4479 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 388.456 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.47 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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