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Chemical ID: 4942512
Chemical ID:
4942512
Name [?]:
3-benzo[1,3]dioxol-5-yl-1-(2-benzyloxy-4-methoxy-phenyl)-prop-2-en-1-one
SMILES [?]:
COc1ccc(c(c1)OCc2ccccc2)C(=O)C=Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C24H20O5/c1-26-19-9-10-20(23(14-19)27-15-18-5-3-2-4-6-18)21(25)11-7-17-8-12-22-24(13-17)29-16-28-22/h2-14H,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,12,16,20,22,4,5,19,23,26,8,10,28,21,11,3,6,17,24,7,25,18,2,9,29,27/E:(3,4)(5,6)/rA:29nCOCCCCCCOCCCCCCCCOCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;d12;s13;d14;d11s15;s6;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.95035 |
Area: | 604.012 |
Solvation: | -7.14995 |
Coulombic: | -39.9342 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 388.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.14 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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