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Chemical ID: 5291669
Chemical ID:
5291669
Name [?]:
[3-[3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]phenyl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2cccc(c2)C=CC(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C27H26O4/c1-27(2,3)22-13-9-21(10-14-22)26(29)31-24-7-5-6-19(18-24)8-17-25(28)20-11-15-23(30-4)16-12-20/h5-18H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,31,16,17,15,20,7,9,25,29,6,10,26,28,21,19,18,24,8,5,27,14,22,11,2,23,12,30,13/E:(1,2,3)(9,10)(11,12)(13,14)(15,16)/rA:31nCCCCCCCCCCCOOCCCCCCCCCOCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;w20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4638 |
Area: | 669.05 |
Solvation: | -4.2625 |
Coulombic: | -39.0586 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 414.493 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.08 |
LogP (Chemaxon): | 6.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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