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Chemical ID: 7039262
Chemical ID:
7039262
Name [?]:
[2-methoxy-4-(3-oxo-3-phenyl-prop-1-enyl)-phenyl] benzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccccc2)C=CC(=O)c3ccccc3
InChi [?]:
InChI=1/C23H18O4/c1-26-22-16-17(12-14-20(24)18-8-4-2-5-9-18)13-15-21(22)27-23(25)19-10-6-3-7-11-19/h2-16H,1H3
InChi Info:
AuxInfo=1/0/N:1,25,15,24,26,14,16,23,27,13,17,18,6,19,7,4,5,22,12,20,8,3,10,21,11,2,9/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCOCCCCCCOCOCCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;d20;s20;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18O4 |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0212 |
Area: | 602.45 |
Solvation: | -4.04009 |
Coulombic: | -39.9485 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 358.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.0 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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