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Chemical ID: 6653504
Chemical ID:
6653504
Name [?]:
3-(4-benzyloxy-3-methoxy-phenyl)-1-(3,4-dimethoxyphenyl)-prop-2-en-1-one
SMILES [?]:
COc1ccc(cc1OC)C(=O)C=Cc2ccc(c(c2)OC)OCc3ccccc3
InChi [?]:
InChI=1/C25H24O5/c1-27-22-14-11-20(16-25(22)29-3)21(26)12-9-18-10-13-23(24(15-18)28-2)30-17-19-7-5-4-6-8-19/h4-16H,17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,10,28,27,29,26,30,14,16,5,13,17,4,20,7,24,15,25,6,11,3,18,19,8,12,2,21,9,23/E:(5,6)(7,8)/rA:30nCOCCCCCCOCCOCCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.95603 |
Area: | 649.167 |
Solvation: | -9.27314 |
Coulombic: | -38.4436 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 404.455 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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