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Chemical ID: 4570070
Chemical ID:
4570070
Name [?]:
3-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-prop-2-en-1-one
SMILES [?]:
COc1ccc(cc1)C(=O)C=Cc2cc(ccc2OC)OC
InChi [?]:
InChI=1/C18H18O4/c1-20-15-7-4-13(5-8-15)17(19)10-6-14-12-16(21-2)9-11-18(14)22-3/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,20,5,7,12,4,8,16,11,17,14,6,13,3,15,9,18,10,2,21,19/E:(4,5)(7,8)/rA:22nCOCCCCCCCOCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.50397 |
Area: | 498.97 |
Solvation: | -5.97029 |
Coulombic: | -30.5968 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 298.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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