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Chemical ID: 7040422
Chemical ID:
7040422
Name [?]:
[2-methoxy-4-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]-phenyl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C33H30O4/c1-33(2,3)28-18-16-27(17-19-28)32(35)37-30-21-11-23(22-31(30)36-4)10-20-29(34)26-14-12-25(13-15-26)24-8-6-5-7-9-24/h5-22H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,21,35,34,36,33,37,22,16,28,30,27,31,7,9,6,10,23,15,18,17,32,29,26,8,5,24,14,19,11,2,25,12,20,13/E:(1,2,3)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/rA:37nCCCCCCCCCCCOOCCCCCCOCCCCOCCCCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H30O4 |
All Atoms: | 67 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.3066 |
Area: | 789.139 |
Solvation: | -4.42185 |
Coulombic: | -41.9392 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 490.589 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 8.75 |
LogP (Chemaxon): | 8.3 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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