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Chemical ID: 7039211
Chemical ID:
7039211
Name [?]:
[2-[3-oxo-3-(p-tolyl)prop-1-enyl]phenyl] benzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)C=Cc2ccccc2OC(=O)c3ccccc3
InChi [?]:
InChI=1/C23H18O3/c1-17-11-13-18(14-12-17)21(24)16-15-19-7-5-6-10-22(19)26-23(25)20-8-3-2-4-9-20/h2-16H,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,14,15,13,22,26,16,3,7,4,6,11,10,2,5,12,21,8,17,19,9,20,18/E:(3,4)(8,9)(11,12)(13,14)/rA:26nCCCCCCCCOCCCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18O3 |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0311 |
Area: | 582.22 |
Solvation: | -2.52439 |
Coulombic: | -33.2229 |
Bond Count [?]
All: | 28 |
Single: | 16 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 342.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.79 |
LogP (Chemaxon): | 5.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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