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Chemical ID: 5721949
Chemical ID:
5721949
Name [?]:
2-[4-[3-(3-ethoxy-4-methoxy-phenyl)prop-2-enoyl]-2-methoxy-phenoxy]acetic acid
SMILES [?]:
CCOc1cc(ccc1OC)C=CC(=O)c2ccc(c(c2)OC)OCC(=O)O
InChi [?]:
InChI=1/C21H22O7/c1-4-27-20-11-14(6-9-17(20)25-2)5-8-16(22)15-7-10-18(19(12-15)26-3)28-13-21(23)24/h5-12H,4,13H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,11,23,2,12,7,17,13,8,18,5,21,25,6,16,14,9,19,20,4,26,15,27,28,10,22,3,24/E:(23,24)/rA:28nCCOCCCCCCOCCCCOCCCCCCOCOCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22O7 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.10695 |
Area: | 623.421 |
Solvation: | -10.4786 |
Coulombic: | -62.5361 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 386.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.78 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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