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Chemical ID: 6486258
Chemical ID:
6486258
Name [?]:
[4-[3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=CC(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C24H20O4/c1-17-3-8-20(9-4-17)24(26)28-22-12-5-18(6-13-22)7-16-23(25)19-10-14-21(27-2)15-11-19/h3-16H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,3,7,13,15,17,4,6,22,26,12,16,23,25,18,2,14,21,5,24,11,19,8,20,9,27,10/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:28nCCCCCCCCOOCCCCCCCCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1578 |
Area: | 615.387 |
Solvation: | -4.22689 |
Coulombic: | -38.1214 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 372.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.7 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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