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Chemical ID: 7040149
Chemical ID:
7040149
Name [?]:
[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C26H24O7/c1-29-20-10-8-19(9-11-20)26(28)33-21-12-6-18(7-13-21)22(27)14-5-17-15-23(30-2)25(32-4)24(16-17)31-3/h5-16H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,33,31,21,14,16,5,7,4,8,13,17,20,27,23,22,15,6,3,12,18,26,24,25,9,19,10,2,28,32,30,11/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(23,24)(30,31)/rA:33nCOCCCCCCCOOCCCCCCCOCCCCCCCCOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;w20;s21;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s24;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24O7 |
All Atoms: | 57 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.85776 |
Area: | 714.501 |
Solvation: | -9.00477 |
Coulombic: | -57.8628 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 448.465 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.61 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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