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Chemical ID: 6851709
Chemical ID:
6851709
Name [?]:
methyl 3-[3-[3-(4-benzyloxyphenyl)prop-2-enoyloxy]phenyl]-2-cyano-prop-2-enoate
SMILES [?]:
COC(=O)C(=Cc1cccc(c1)OC(=O)C=Cc2ccc(cc2)OCc3ccccc3)C#N
InChi [?]:
InChI=1/C27H21NO5/c1-31-27(30)23(18-28)16-22-8-5-9-25(17-22)33-26(29)15-12-20-10-13-24(14-11-20)32-19-21-6-3-2-4-7-21/h2-17H,19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,29,28,30,9,27,31,8,10,19,23,17,20,22,16,6,12,32,25,18,26,7,5,21,11,14,3,33,15,4,2,24,13/E:(3,4)(6,7)(10,11)(13,14)/rA:33nCOCOCCCCCCCCOCOCCCCCCCCOCCCCCCCCN/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;s26;d27;s28;d29;d26s30;s5;t32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H21NO5 |
All Atoms: | 54 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9344 |
Area: | 698.368 |
Solvation: | -5.5248 |
Coulombic: | -51.7124 |
Bond Count [?]
All: | 35 |
Single: | 21 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 439.459 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.85 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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