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Chemical ID: 7039195
Chemical ID:
7039195
Name [?]:
[4-(3-oxo-3-phenyl-prop-1-enyl)phenyl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)C=Cc2ccc(cc2)OC(=O)c3ccccc3
InChi [?]:
InChI=1/C22H16O3/c23-21(18-7-3-1-4-8-18)16-13-17-11-14-20(15-12-17)25-22(24)19-9-5-2-6-10-19/h1-16H
InChi Info:
AuxInfo=1/0/N:1,23,2,6,22,24,3,5,21,25,12,16,10,13,15,9,11,4,20,14,7,18,8,19,17/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:25nCCCCCCCOCCCCCCCCOCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16O3 |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5063 |
Area: | 572.057 |
Solvation: | -2.79517 |
Coulombic: | -32.7433 |
Bond Count [?]
All: | 27 |
Single: | 15 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 328.361 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.35 |
LogP (Chemaxon): | 5.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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