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Chemical ID: 7039215
Chemical ID:
7039215
Name [?]:
[2-(3-oxo-3-phenyl-prop-1-enyl)phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccccc2C=CC(=O)c3ccccc3
InChi [?]:
InChI=1/C23H18O3/c1-17-11-13-20(14-12-17)23(25)26-22-10-6-5-9-19(22)15-16-21(24)18-7-3-2-4-8-18/h2-16H,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,14,13,22,26,15,12,3,7,4,6,17,18,2,21,16,5,19,11,8,20,9,10/E:(3,4)(7,8)(11,12)(13,14)/rA:26nCCCCCCCCOOCCCCCCCCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;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: | 12.0347 |
Area: | 582.072 |
Solvation: | -2.51708 |
Coulombic: | -33.2186 |
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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