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Chemical ID: 7039339
Chemical ID:
7039339
Name [?]:
[4-(3-phenylprop-2-enoyl)phenyl] benzo[1,3]dioxole-5-carboxylate
SMILES [?]:
c1ccc(cc1)C=CC(=O)c2ccc(cc2)OC(=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C23H16O5/c24-20(12-6-16-4-2-1-3-5-16)17-7-10-19(11-8-17)28-23(25)18-9-13-21-22(14-18)27-15-26-21/h1-14H,15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,7,12,16,21,13,15,8,22,25,27,4,11,20,14,9,23,24,18,10,19,28,26,17/E:(2,3)(4,5)(7,8)(10,11)/rA:28nCCCCCCCCCOCCCCCCOCOCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16O5 |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8643 |
Area: | 612.807 |
Solvation: | -4.45591 |
Coulombic: | -46.7297 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 372.37 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.11 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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