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Chemical ID: 7324100
Chemical ID:
7324100
Name [?]:
1-benzo[1,3]dioxol-5-yl-3-(2-isopropoxy-3-methoxy-phenyl)-prop-2-en-1-one
SMILES [?]:
CC(C)Oc1c(cccc1OC)C=CC(=O)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C20H20O5/c1-13(2)25-20-14(5-4-6-18(20)22-3)7-9-16(21)15-8-10-17-19(11-15)24-12-23-17/h4-11,13H,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,12,8,7,9,13,18,14,19,22,24,2,6,17,15,20,10,21,5,16,11,25,23,4/E:(1,2)/rA:25nCCCOCCCCCCOCCCCOCCCCCCOCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s6;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20O5 |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.2042 |
Area: | 545.805 |
Solvation: | -6.44093 |
Coulombic: | -40.3681 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 340.37 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.05 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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