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Chemical ID: 5720612
Chemical ID:
5720612
Name [?]:
3-(3-ethoxy-4-methoxy-phenyl)-1-(4-methyl-3-nitro-phenyl)-prop-2-en-1-one
SMILES [?]:
CCOc1cc(ccc1OC)C=CC(=O)c2ccc(c(c2)[N+](=O)[O-])C
InChi [?]:
InChI=1/C19H19NO5/c1-4-25-19-11-14(7-10-18(19)24-3)6-9-17(21)15-8-5-13(2)16(12-15)20(22)23/h5-12H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,11,2,18,12,7,17,13,8,5,21,19,6,16,20,14,9,4,22,15,23,24,10,3/E:(22,23)/CRV:20.5/rA:25nCCOCCCCCCOCCCCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19NO5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.26076 |
Area: | 557.792 |
Solvation: | -10.684 |
Coulombic: | -34.7536 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 341.358 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.83 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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