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Chemical ID: 7321379
Chemical ID:
7321379
Name [?]:
1-benzo[1,3]dioxol-5-yl-3-(3-ethoxy-2-methoxy-phenyl)-prop-2-en-1-one
SMILES [?]:
CCOc1cccc(c1OC)C=CC(=O)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C19H18O5/c1-3-22-17-6-4-5-13(19(17)21-2)7-9-15(20)14-8-10-16-18(11-14)24-12-23-16/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,6,7,5,12,17,13,18,21,23,8,16,14,19,4,20,9,15,10,3,24,22/rA:24nCCOCCCCCCOCCCCOCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18O5 |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.22145 |
Area: | 547.831 |
Solvation: | -6.47432 |
Coulombic: | -40.2128 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 326.343 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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