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Chemical ID: 7090524
Chemical ID:
7090524
Name [?]:
ethyl 3-oxo-3-(4-phenoxyphenyl)-propanoate
SMILES [?]:
CCOC(=O)CC(=O)c1ccc(cc1)Oc2ccccc2
InChi [?]:
InChI=1/C17H16O4/c1-2-20-17(19)12-16(18)13-8-10-15(11-9-13)21-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,18,20,17,21,10,14,11,13,6,9,16,12,7,4,8,5,3,15/E:(4,5)(6,7)(8,9)(10,11)/rA:21nCCOCOCCOCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16O4 |
All Atoms: | 37 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.63429 |
Area: | 495.101 |
Solvation: | -4.74325 |
Coulombic: | -32.8441 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 284.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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