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Chemical ID: 7040134
Chemical ID:
7040134
Name [?]:
[4-[3-(2,4-dimethoxyphenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 3-phenylprop-2-enoate
SMILES [?]:
COc1ccc(c(c1)OC)C(=O)C=Cc2ccc(c(c2)OC)OC(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C27H24O6/c1-30-21-12-13-22(25(18-21)31-2)23(28)14-9-20-10-15-24(26(17-20)32-3)33-27(29)16-11-19-7-5-4-6-8-19/h4-18H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,22,31,30,32,29,33,14,16,27,4,5,13,17,26,20,8,28,15,3,6,11,18,7,19,24,12,25,2,9,21,23/E:(5,6)(7,8)/rA:33nCOCCCCCCOCCOCCCCCCCCOCOCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;d24;s24;w26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24O6 |
All Atoms: | 57 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.96562 |
Area: | 719.08 |
Solvation: | -8.01138 |
Coulombic: | -50.255 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 2 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 444.476 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.1 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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