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Chemical ID: 3994791
Chemical ID:
3994791
Name [?]:
3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
SMILES [?]:
CCOc1cc(ccc1OCCOc2ccccc2)C=CC(=O)O
InChi [?]:
InChI=1/C19H20O5/c1-2-22-18-14-15(9-11-19(20)21)8-10-17(18)24-13-12-23-16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,15,19,7,20,8,21,12,11,5,6,14,9,4,22,23,24,3,13,10/E:(4,5)(6,7)(20,21)/rA:24nCCOCCCCCCOCCOCCCCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s6;w20;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20O5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.59801 |
Area: | 558.008 |
Solvation: | -7.35218 |
Coulombic: | -49.2712 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 328.359 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.49 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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