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Chemical ID: 6406577
Chemical ID:
6406577
Name [?]:
1,5-bis(2,3-dimethoxyphenyl)penta-1,4-dien-3-one
SMILES [?]:
COc1cccc(c1OC)C=CC(=O)C=Cc2cccc(c2OC)OC
InChi [?]:
InChI=1/C21H22O5/c1-23-18-9-5-7-15(20(18)25-3)11-13-17(22)14-12-16-8-6-10-19(24-2)21(16)26-4/h5-14H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,10,24,5,19,6,18,4,20,11,16,12,15,7,17,13,3,21,8,22,14,2,25,9,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/rA:26nCOCCCCCCOCCCCOCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;w11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s22;s23;s21;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.76781 |
Area: | 541.48 |
Solvation: | -7.76918 |
Coulombic: | -38.9779 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 354.396 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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