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Chemical ID: 7039877
Chemical ID:
7039877
Name [?]:
[2-(3-oxo-3-phenyl-prop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)Oc2ccccc2C=CC(=O)c3ccccc3
InChi [?]:
InChI=1/C25H22O6/c1-28-22-15-19(16-23(29-2)24(22)30-3)25(27)31-21-12-8-7-11-18(21)13-14-20(26)17-9-5-4-6-10-17/h4-16H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,29,28,30,19,18,27,31,20,17,22,23,4,6,26,21,5,24,16,3,7,8,13,25,14,2,11,9,15/E:(1,2)(5,6)(9,10)(15,16)(22,23)(28,29)/rA:31nCOCCCCCCOCOCCOOCCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;w22;s23;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22O6 |
All Atoms: | 53 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.50585 |
Area: | 652.92 |
Solvation: | -6.81716 |
Coulombic: | -52.4514 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 418.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.69 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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