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Chemical ID: 5756599
Chemical ID:
5756599
Name [?]:
[4-[3-oxo-3-(p-tolyl)prop-1-enyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)C=Cc2ccc(cc2)OC(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C24H20O3/c1-17-3-10-20(11-4-17)23(25)16-9-19-7-14-22(15-8-19)27-24(26)21-12-5-18(2)6-13-21/h3-16H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,3,7,23,25,13,17,11,4,6,22,26,14,16,10,2,24,12,5,21,15,8,19,9,20,18/E:(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/rA:27nCCCCCCCCOCCCCCCCCOCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0655 |
Area: | 598.208 |
Solvation: | -2.88974 |
Coulombic: | -31.7934 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 356.414 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.22 |
LogP (Chemaxon): | 6.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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