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Chemical ID: 6835262
Chemical ID:
6835262
Name [?]:
(4-benzyloxyphenyl) 3-phenylpropanoate
SMILES [?]:
c1ccc(cc1)CCC(=O)Oc2ccc(cc2)OCc3ccccc3
InChi [?]:
InChI=1/C22H20O3/c23-22(16-11-18-7-3-1-4-8-18)25-21-14-12-20(13-15-21)24-17-19-9-5-2-6-10-19/h1-10,12-15H,11,16-17H2
InChi Info:
AuxInfo=1/0/N:1,23,2,6,22,24,3,5,21,25,7,14,16,13,17,8,19,4,20,15,12,9,10,18,11/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:25nCCCCCCCCCOOCCCCCCOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20O3 |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1034 |
Area: | 585.139 |
Solvation: | -3.5251 |
Coulombic: | -28.9408 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 332.392 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.13 |
LogP (Chemaxon): | 5.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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