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Chemical ID: 6476493
Chemical ID:
6476493
Name [?]:
ethyl 2-cyano-3-(3-phenoxyphenyl)-prop-2-enoate
SMILES [?]:
CCOC(=O)C(=Cc1cccc(c1)Oc2ccccc2)C#N
InChi [?]:
InChI=1/C18H15NO3/c1-2-21-18(20)15(13-19)11-14-7-6-10-17(12-14)22-16-8-4-3-5-9-16/h3-12H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,18,17,19,10,9,16,20,11,7,13,21,8,6,15,12,4,22,5,3,14/E:(4,5)(8,9)/rA:22nCCOCOCCCCCCCCOCCCCCCCN/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;d16;s17;d18;d15s19;s6;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15NO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63564 |
Area: | 509.45 |
Solvation: | -3.10061 |
Coulombic: | -32.4684 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 293.317 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.35 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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