Chemical ID: 4942512

COc1ccc(c(c1)OCc2ccccc2)C(=O)C=Cc3ccc4c(c3)OCO4
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

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Descriptor Annotations

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