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Chemical ID: 4173939
Chemical ID:
4173939
Name [?]:
3-benzo[1,3]dioxol-5-yl-1-(2,4-dimethoxyphenyl)-prop-2-en-1-one
SMILES [?]:
COc1ccc(c(c1)OC)C(=O)C=Cc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C18H16O5/c1-20-13-5-6-14(17(10-13)21-2)15(19)7-3-12-4-8-16-18(9-12)23-11-22-16/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,14,16,4,5,13,17,20,8,22,15,3,6,11,18,7,19,12,2,9,23,21/rA:23nCOCCCCCCOCCOCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.62568 |
Area: | 496.157 |
Solvation: | -6.77825 |
Coulombic: | -37.9718 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 312.317 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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