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Chemical ID: 4698487
Chemical ID:
4698487
Name [?]:
3-[2-(4-benzyloxyphenoxy)phenyl]prop-2-enoic acid
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)Oc3ccccc3C=CC(=O)O
InChi [?]:
InChI=1/C22H18O4/c23-22(24)15-10-18-8-4-5-9-21(18)26-20-13-11-19(12-14-20)25-16-17-6-2-1-3-7-17/h1-15H,16H2,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,18,3,5,20,17,22,10,14,11,13,23,7,4,21,9,12,16,24,25,26,8,15/E:(2,3)(6,7)(11,12)(13,14)(23,24)/rA:26nCCCCCCCOCCCCCCOCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s18;d19;d16s20;s21;w22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.70042 |
Area: | 547.467 |
Solvation: | -3.98625 |
Coulombic: | -45.5185 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 346.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.01 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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