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Chemical ID: 4775809
Chemical ID:
4775809
Name [?]:
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)-pentane-1,5-dione
SMILES [?]:
COc1cc(cc(c1OC)OC)C(CC(=O)c2ccccc2)CC(=O)c3ccccc3
InChi [?]:
InChI=1/C26H26O5/c1-29-24-16-21(17-25(30-2)26(24)31-3)20(14-22(27)18-10-6-4-7-11-18)15-23(28)19-12-8-5-9-13-19/h4-13,16-17,20H,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,20,29,19,21,28,30,18,22,27,31,14,23,4,6,17,26,13,5,15,24,3,7,8,16,25,2,11,9/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)(24,25)(27,28)(29,30)/rA:31nCOCCCCCCOCOCCCCOCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s13;s23;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.6682 |
Area: | 661.955 |
Solvation: | -7.88067 |
Coulombic: | -39.6586 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 418.482 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.26 |
LogP (Chemaxon): | 3.86 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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