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Chemical ID: 7040428
Chemical ID:
7040428
Name [?]:
[2-methoxy-4-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]-phenyl] 2,6-dimethoxybenzoate
SMILES [?]:
COc1cccc(c1C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccc(cc3)c4ccccc4)OC
InChi [?]:
InChI=1/C31H26O6/c1-34-27-10-7-11-28(35-2)30(27)31(33)37-26-19-13-21(20-29(26)36-3)12-18-25(32)24-16-14-23(15-17-24)22-8-5-4-6-9-22/h4-20H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,37,19,33,32,34,5,31,35,4,6,20,14,26,28,25,29,21,13,16,15,30,27,24,22,12,3,7,17,8,9,23,10,2,36,18,11/E:(1,2)(5,6)(8,9)(10,11)(14,15)(16,17)(27,28)(34,35)/rA:37nCOCCCCCCCOOCCCCCCOCCCCOCCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;d31;s32;d33;d30s34;s7;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H26O6 |
All Atoms: | 63 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6424 |
Area: | 774.596 |
Solvation: | -7.72252 |
Coulombic: | -53.4156 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 494.535 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 6.77 |
LogP (Chemaxon): | 6.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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