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Chemical ID: 5572811
Chemical ID:
5572811
Name [?]:
[4-(3-benzo[1,3]dioxol-5-ylprop-2-enoyl)phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C24H18O6/c1-27-19-8-6-18(7-9-19)24(26)30-20-10-4-17(5-11-20)21(25)12-2-16-3-13-22-23(14-16)29-15-28-22/h2-14H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,23,14,16,5,7,4,8,13,17,20,24,27,29,22,15,6,3,12,18,25,26,9,19,10,2,30,28,11/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCOCCCCCCCOOCCCCCCCOCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;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: | C24H18O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.72986 |
Area: | 627.595 |
Solvation: | -5.96002 |
Coulombic: | -52.9181 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 402.396 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.02 |
LogP (Chemaxon): | 4.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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