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Chemical ID: 5756322
Chemical ID:
5756322
Name [?]:
[4-(3-benzo[1,3]dioxol-5-ylprop-2-enoyl)phenyl] 3-phenylprop-2-enoate
SMILES [?]:
c1ccc(cc1)C=CC(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C25H18O5/c26-22(13-6-19-7-14-23-24(16-19)29-17-28-23)20-9-11-21(12-10-20)30-25(27)15-8-18-4-2-1-3-5-18/h1-16H,17H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,21,23,7,14,16,13,17,20,24,8,27,29,4,22,15,12,18,25,26,9,19,10,30,28,11/E:(2,3)(4,5)(9,10)(11,12)/rA:30nCCCCCCCCCOOCCCCCCCOCCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;w20;s21;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3032 |
Area: | 616.718 |
Solvation: | -5.11471 |
Coulombic: | -46.1913 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.407 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.38 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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