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Chemical ID: 5272247
Chemical ID:
5272247
Name [?]:
[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylene]benzofuran-6-yl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=Cc4cc(c(cc4OC)OC)OC)C3=O
InChi [?]:
InChI=1/C29H28O7/c1-29(2,3)19-9-7-17(8-10-19)28(31)35-20-11-12-21-23(15-20)36-26(27(21)30)14-18-13-24(33-5)25(34-6)16-22(18)32-4/h7-16H,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,30,34,32,7,9,6,10,15,16,24,22,19,27,8,23,5,14,17,28,18,25,26,21,35,11,2,36,12,29,33,31,13,20/E:(1,2,3)(7,8)(9,10)/rA:36nCCCCCCCCCCCOOCCCCCCOCCCCCCCCOCOCOCCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s28;s29;s26;s31;s25;s33;s17s21;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H28O7 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.546 |
Area: | 736.728 |
Solvation: | -6.87224 |
Coulombic: | -59.8685 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 488.528 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 6.43 |
LogP (Chemaxon): | 5.43 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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